ACS Publications. Most Trusted. Most Cited. Most Read
An ab initio Study of Reduction of V2O5 through the Formation of Oxygen Vacancies and Li Intercalation

OR SEARCH CITATIONS

My Activity
Publications

Figure 1Loading Img
Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Phys. Chem. C 2008, 112, 26, 9903-9911
    Article

    An ab initio Study of Reduction of V2O5 through the Formation of Oxygen Vacancies and Li Intercalation
    Click to copy article linkArticle link copied!

    View Author Information
    School of Chemistry, University of Dublin, Trinity College, Dublin 2, Ireland
    * Corresponding aurhor. Phone: +353 1 896 1357. E-mail: [email protected]
    †Current address: National Renewable Energy Laboratory, Golden, Colorado.
    Other Access Options

    The Journal of Physical Chemistry C

    Cite this: J. Phys. Chem. C 2008, 112, 26, 9903–9911
    Click to copy citationCitation copied!
    https://doi.org/10.1021/jp711334f
    Published June 7, 2008
    Copyright © 2008 American Chemical Society
    Request reuse permissions

    Abstract

    Click to copy section linkSection link copied!

    Two methods of reduction of V2O5 have been investigated: oxygen vacancy formation and lithium intercalation. The electronic structure, geometry, and energetics of these reduced systems are examined. Oxygen vacancies in bulk α-V2O5 have been investigated by using gradient-corrected density functional theory (GGA) and density functional theory corrected for on-site Coulomb interactions in strongly correlated systems (GGA+U). The GGA calculation predicts a delocalized defect electronic state. This disagrees with experimental evidence, which indicates that oxygen vacancies produce a localized reduced vanadium state in the band gap. The DFT+U results for U = 4.0 eV are consistent with available UPS and XPS data, indicating strong localization on the vanadium atoms nearest the vacancy, and showing reduced V(IV) species. Intercalation of Li in V2O5, which has important potential applications in energy storage devices, is also reported at the GGA+U level, using the value of U obtained from the oxygen-deficient calculation, and localized reduction is demonstrated. These results are again in agreement with available UPS data and crystallographic data, indicating good transferability of this value of U among the systems of interest. Calculated lithium intercalation energies for both the α- and γ-V2O5 phases are reported, and the structure and relative stability of the deintercalated γ-V2O5 phase are also examined.

    Copyright © 2008 American Chemical Society

    Subjects

    what are subjects

    Read this article

    To access this article, please review the available access options below.

    Get instant access

    Purchase Access

    Read this article for 48 hours. Check out below using your ACS ID or as a guest.

    Recommended

    Access through Your Institution

    You may have access to this article through your institution.

    Your institution does not have access to this content. Add or change your institution or let them know you’d like them to include access.

    Cited By

    Click to copy section linkSection link copied!
    Citation Statements
    Explore this article's citation statements on scite.ai
    powered by  Scite

    This article is cited by 224 publications.

    1. Chengyang Zhao, Shiming Yan, Shiran Gao, Wen Qiao, Ru Bai, Tiejun Zhou. Strain-Control Magnetic Anisotropy of Antiferromagnetism in Two-Dimensional MXene V2C(OH)2. The Journal of Physical Chemistry C 2024, 128 (47) , 20350-20359. https://doi.org/10.1021/acs.jpcc.4c04171
    2. Lance M. Wheeler, Thanh Luan Phan, Michelle A. Smeaton, Swagata Acharya, Shruti Hariyani, Marlena E. Alexander, Miranda I. Gonzalez, Elisa M. Miller, David W. Mulder, Sarbajit Banerjee, Katherine L. Jungjohann, Andrew J. Ferguson, Jeffrey L. Blackburn. Tuning Optical and Electrical Properties of Vanadium Oxide with Topochemical Reduction and Substitutional Tin. Chemistry of Materials 2024, 36 (21) , 10483-10495. https://doi.org/10.1021/acs.chemmater.4c01557
    3. Aparajita Mandal, Tapobrata Som. Oxygen-Mediated Tunability in the Physicochemical Properties of Radio-Frequency-Sputtered Vanadium Pentoxide Thin Films toward Energy Harvesting. ACS Applied Energy Materials 2024, 7 (16) , 6845-6855. https://doi.org/10.1021/acsaem.4c01104
    4. Pariwut Falun, Lappawat Ngamwongwan, Sirisak Singsen, Maneerat Chotsawat, Paratee Komen, Anchalee Junkaew, Suwit Suthirakun. Enhancing V2O5 Cathode Performance through Heterostructure Engineering with the Ti3C2O2 MXene: A Computational Study. The Journal of Physical Chemistry C 2024, 128 (26) , 10774-10783. https://doi.org/10.1021/acs.jpcc.3c08078
    5. Keli Wang, Fangxuan Wang, Lei Qian, Dandan Wang, Yongqi Liu. Boosting the Capacitor Performance of the Metal Organic Frameworks Derived V2O5 Nanoflower by Cu Doping. Langmuir 2024, 40 (19) , 10059-10069. https://doi.org/10.1021/acs.langmuir.4c00229
    6. Panupol Untarabut, Sirisak Singsen, Lappawat Ngamwongwan, Ittipon Fongkaew, Anchalee Junkaew, Suwit Suthirakun. Unraveling the Role of Hydrogen Insertion in Enhancing the Electrochemical Performance of the V2O5 Cathode for Mg-Ion Batteries: A First-Principles Study. ACS Applied Energy Materials 2023, 6 (17) , 8666-8676. https://doi.org/10.1021/acsaem.3c00830
    7. Lappawat Ngamwongwan, Ittipon Fongkaew, Praphaiphon Phonsuksawang, Theeranun Siritanon, Pussana Hirunsit, Sirichok Jungthawan, Suwit Suthirakun. On the Origin of Ion Intercalation and Conductivity Enhancement in Sn-Doped V2O5 Cathodes of Li-Ion Batteries: A Computational Study. The Journal of Physical Chemistry C 2023, 127 (24) , 11526-11535. https://doi.org/10.1021/acs.jpcc.3c01944
    8. Zach Levy, Victoria Castagna Ferrari, Pablo Rosas, Mitchell J. Walker, Kalpak Duddella, Micah Haseman, David Stewart, Gary Rubloff, Leonard J. Brillson. Lithium Spatial Distribution and Split-Off Electronic Bands at Nanoscale V2O5/LiPON Interfaces. ACS Applied Energy Materials 2023, 6 (9) , 4538-4548. https://doi.org/10.1021/acsaem.2c03683
    9. Renaud Miclette Lamarche, Akpeko Gasonoo, Anderson Hoff, Roman Chernikov, Gregory C. Welch, Simon Trudel. Room-Temperature Photodeposited Amorphous VOx Hole-Transport Layers for Organic Devices. Chemistry of Materials 2023, 35 (6) , 2353-2362. https://doi.org/10.1021/acs.chemmater.2c03305
    10. Woonsuk Yeo, Dongjae Shin, Moon Hyeon Kim, Jeong Woo Han. Change in the Electronic Environment of the VOx Active Center via Support Modification to Enhance Hg Oxidation Activity. ACS Catalysis 2023, 13 (6) , 3775-3787. https://doi.org/10.1021/acscatal.2c05520
    11. Maneerat Chotsawat, Lappawat Ngamwongwan, Paratee Komen, Pariwut Falun, Sirichok Jungthawan, Anchalee Junkaew, Suwit Suthirakun. Insight into the Effect of Oxygen Vacancies on Ion Intercalation and Polaron Conduction in LiV3O8 Cathodes of Li-Ion Batteries. The Journal of Physical Chemistry C 2022, 126 (43) , 18216-18228. https://doi.org/10.1021/acs.jpcc.2c05447
    12. Mohammad Babar, Hasnain Hafiz, Zeeshan Ahmad, Bernardo Barbiellini, Arun Bansil, Venkatasubramanian Viswanathan. Effect of Disorder and Doping on Electronic Structure and Diffusion Properties of Li3V2O5. The Journal of Physical Chemistry C 2022, 126 (37) , 15549-15557. https://doi.org/10.1021/acs.jpcc.2c03345
    13. Jessica L. Andrews, Michael J. Brady, Eric T. McClure, Brent C. Melot. Impact of Structural Deformations on the Performance of Li-Ion Insertion Hosts. Chemistry of Materials 2022, 34 (11) , 4809-4820. https://doi.org/10.1021/acs.chemmater.2c00331
    14. Daniel Koch, Sergei Manzhos, Mohamed Chaker. The Role of Local DFT+U Minima in the First-Principles Modeling of the Metal–Insulator Transition in Vanadium Dioxide. The Journal of Physical Chemistry A 2022, 126 (22) , 3604-3611. https://doi.org/10.1021/acs.jpca.2c03097
    15. Ravanny W. M. Komalig, Ganes Shukri, Mohammad K. Agusta, Adhitya G. Saputro, Afriyanti Sumboja, Ahmad Nuruddin, Hermawan K. Dipojono. Enhanced Lithium Diffusivity in Reduced Cerium Oxides: A First-Principles Study. The Journal of Physical Chemistry C 2022, 126 (7) , 3328-3338. https://doi.org/10.1021/acs.jpcc.1c09032
    16. Conrad Szczuka, Rüdiger-A Eichel, Josef Granwehr. Exploring the Solvation Sphere and Spatial Accumulation of Dissolved Transition-Metal Ions in Batteries: A Case Study of Vanadyl Ions Released from V2O5 Cathodes. ACS Applied Energy Materials 2022, 5 (1) , 449-460. https://doi.org/10.1021/acsaem.1c02979
    17. Evgenii M. Roginskii, Mikhail B. Smirnov, Konstantin S. Smirnov, Rita Baddour-Hadjean, Jean-Pierre Pereira-Ramos, Alexander N. Smirnov, Valery Yu. Davydov. A Computational and Spectroscopic Study of the Electronic Structure of V2O5-Based Cathode Materials. The Journal of Physical Chemistry C 2021, 125 (10) , 5848-5858. https://doi.org/10.1021/acs.jpcc.0c11285
    18. Wenchao Bi, Evan Jahrman, Gerald Seidler, Jichao Wang, Guohua Gao, Guangming Wu, Muhammad Atif, M. AlSalhi, Guozhong Cao. Tailoring Energy and Power Density through Controlling the Concentration of Oxygen Vacancies in V2O5/PEDOT Nanocable-Based Supercapacitors. ACS Applied Materials & Interfaces 2019, 11 (18) , 16647-16655. https://doi.org/10.1021/acsami.9b03830
    19. Wenchao Bi, Yingjie Wu, Chaofeng Liu, Jichao Wang, Yuchuan Du, Guohua Gao, Guangming Wu, Guozhong Cao. Gradient Oxygen Vacancies in V2O5/PEDOT Nanocables for High-Performance Supercapacitors. ACS Applied Energy Materials 2019, 2 (1) , 668-677. https://doi.org/10.1021/acsaem.8b01676
    20. Zuju Ma, Yangwen Li, Yaohui Lv, Rongjian Sa, Qiaohong Li, Kechen Wu. Synergistic Effect of Doping and Compositing on Photocatalytic Efficiency: A Case Study of La2Ti2O7. ACS Applied Materials & Interfaces 2018, 10 (45) , 39327-39335. https://doi.org/10.1021/acsami.8b12178
    21. Mikhail B. Smirnov, Evgenii M. Roginskii, Konstantin S. Smirnov, Rita Baddour-Hadjean, Jean-Pierre Pereira-Ramos. Unraveling the Structure–Raman Spectra Relationships in V2O5 Polymorphs via a Comprehensive Experimental and DFT Study. Inorganic Chemistry 2018, 57 (15) , 9190-9204. https://doi.org/10.1021/acs.inorgchem.8b01212
    22. Inhak Song, Jaeha Lee, Geonhee Lee, Jeong Woo Han, Do Heui Kim. Chemisorption of NH3 on Monomeric Vanadium Oxide Supported on Anatase TiO2: A Combined DRIFT and DFT Study. The Journal of Physical Chemistry C 2018, 122 (29) , 16674-16682. https://doi.org/10.1021/acs.jpcc.8b02291
    23. Suwit Suthirakun, Sirichok Jungthawan, Sukit Limpijumnong. Effect of Sn-Doping on Behavior of Li-Intercalation in V2O5 Cathode Materials of Li-Ion Batteries: A Computational Perspective. The Journal of Physical Chemistry C 2018, 122 (11) , 5896-5907. https://doi.org/10.1021/acs.jpcc.7b12321
    24. Suwit Suthirakun, Alexander Genest, and Notker Rösch . Modeling Polaron-Coupled Li Cation Diffusion in V2O5 Cathode Material. The Journal of Physical Chemistry C 2018, 122 (1) , 150-157. https://doi.org/10.1021/acs.jpcc.7b10321
    25. Christopher Linderälv, Anders Lindman, and Paul Erhart . A Unifying Perspective on Oxygen Vacancies in Wide Band Gap Oxides. The Journal of Physical Chemistry Letters 2018, 9 (1) , 222-228. https://doi.org/10.1021/acs.jpclett.7b03028
    26. Gregory A. Horrocks, Abhishek Parija, Luis R. De Jesus, Linda Wangoh, Shawn Sallis, Yuting Luo, Justin L. Andrews, Joshua Jude, Cherno Jaye, Daniel A. Fischer, David Prendergast, Louis F. J. Piper, and Sarbajit Banerjee . Mitigating Cation Diffusion Limitations and Intercalation-Induced Framework Transitions in a 1D Tunnel-Structured Polymorph of V2O5. Chemistry of Materials 2017, 29 (24) , 10386-10397. https://doi.org/10.1021/acs.chemmater.7b03800
    27. Shunning Li, Jian-Bo Liu, Qing Wan, Jian Xu, and Bai-Xin Liu . First-Principles Analysis of Li Intercalation in VO2(B). Chemistry of Materials 2017, 29 (23) , 10075-10087. https://doi.org/10.1021/acs.chemmater.7b03750
    28. Taizo Shibuya, Kenji Yasuoka, Susanne Mirbt, and Biplab Sanyal . Subsurface Polaron Concentration As a Factor in the Chemistry of Reduced TiO2 (110) Surfaces. The Journal of Physical Chemistry C 2017, 121 (21) , 11325-11334. https://doi.org/10.1021/acs.jpcc.7b00935
    29. Henrik H. Kristoffersen, Hunter L. Neilson, Steven K. Buratto, and Horia Metiu . Stability of V2O5 Supported on Titania in the Presence of Water, Bulk Oxygen Vacancies, and Adsorbed Oxygen Atoms. The Journal of Physical Chemistry C 2017, 121 (15) , 8444-8451. https://doi.org/10.1021/acs.jpcc.7b00745
    30. Xiang-Mei Shi, Jian-Chen Li, Xing-You Lang, and Qing Jiang . Enhanced Sodium-Ion Mobility and Electronic Transport of Hydrogen-Incorporated V2O5 Electrode Materials. The Journal of Physical Chemistry C 2017, 121 (11) , 5974-5982. https://doi.org/10.1021/acs.jpcc.7b00481
    31. Zhehao Zhu, Pranab Sarker, Chenqi Zhao, Lite Zhou, Ronald L. Grimm, Muhammad N. Huda, and Pratap M. Rao . Photoelectrochemical Properties and Behavior of α-SnWO4 Photoanodes Synthesized by Hydrothermal Conversion of WO3 Films. ACS Applied Materials & Interfaces 2017, 9 (2) , 1459-1470. https://doi.org/10.1021/acsami.6b12640
    32. Aoife K. Lucid, Patrick R. L. Keating, Jeremy P. Allen, and Graeme W. Watson . Structure and Reducibility of CeO2 Doped with Trivalent Cations. The Journal of Physical Chemistry C 2016, 120 (41) , 23430-23440. https://doi.org/10.1021/acs.jpcc.6b08118
    33. Abhishek Parija, Yufeng Liang, Justin L. Andrews, Luis R. De Jesus, David Prendergast, and Sarbajit Banerjee . Topochemically De-Intercalated Phases of V2O5 as Cathode Materials for Multivalent Intercalation Batteries: A First-Principles Evaluation. Chemistry of Materials 2016, 28 (16) , 5611-5620. https://doi.org/10.1021/acs.chemmater.6b01006
    34. Henrik H. Kristoffersen and Horia Metiu . Interaction between Monomeric Vanadium Oxide Clusters Supported on Titania and Its Influence on Their Reactivity. The Journal of Physical Chemistry C 2016, 120 (25) , 13610-13621. https://doi.org/10.1021/acs.jpcc.6b04216
    35. V. Riffet, J. Contreras-Garcı́a, J. Carrasco, and M. Calatayud . Alkali Ion Incorporation into V2O5: a Noncovalent Interactions Analysis. The Journal of Physical Chemistry C 2016, 120 (8) , 4259-4265. https://doi.org/10.1021/acs.jpcc.5b11600
    36. M. B. Smirnov, E. M. Roginskii, V. Yu. Kazimirov, K. S. Smirnov, R. Baddour-Hadjean, J. P. Pereira-Ramos, and V. S. Zhandun . Spectroscopic and Computational Study of Structural Changes in γ-LiV2O5 Cathodic Material Induced by Lithium Intercalation. The Journal of Physical Chemistry C 2015, 119 (36) , 20801-20809. https://doi.org/10.1021/acs.jpcc.5b05540
    37. Hui Fu, Zhiyao Duan, and Graeme Henkelman . Computational Study of Structure and Reactivity of Oligomeric Vanadia Clusters Supported on Anatase and Rutile TiO2 Surfaces. The Journal of Physical Chemistry C 2015, 119 (27) , 15160-15167. https://doi.org/10.1021/acs.jpcc.5b02486
    38. Gopalakrishnan Sai Gautam, Pieremanuele Canepa, Aziz Abdellahi, Alexander Urban, Rahul Malik, and Gerbrand Ceder . The Intercalation Phase Diagram of Mg in V2O5 from First-Principles. Chemistry of Materials 2015, 27 (10) , 3733-3742. https://doi.org/10.1021/acs.chemmater.5b00957
    39. Henrik H. Kristoffersen and Horia Metiu . Reconstruction of Low-Index α-V2O5 Surfaces. The Journal of Physical Chemistry C 2015, 119 (19) , 10500-10506. https://doi.org/10.1021/acs.jpcc.5b02383
    40. J. P. Allen, N. M. Galea, and G. W. Watson , R. G. Palgrave , J. M. Kahk and D. J. Payne , M. D. M. Robinson, G. Field, A. Regoutz, and R. G. Egdell . Valence States in CeVO4 and Ce0.5Bi0.5VO4 Probed by Density Functional Theory Calculations and X-ray Photoemission Spectroscopy. The Journal of Physical Chemistry C 2014, 118 (44) , 25330-25339. https://doi.org/10.1021/jp508044d
    41. Junping Hu, Bo Xu, Chuying Ouyang, Shengyuan A. Yang, and Yugui Yao . Investigations on V2C and V2CX2 (X = F, OH) Monolayer as a Promising Anode Material for Li Ion Batteries from First-Principles Calculations. The Journal of Physical Chemistry C 2014, 118 (42) , 24274-24281. https://doi.org/10.1021/jp507336x
    42. Javier Carrasco . Role of van der Waals Forces in Thermodynamics and Kinetics of Layered Transition Metal Oxide Electrodes: Alkali and Alkaline-Earth Ion Insertion into V2O5. The Journal of Physical Chemistry C 2014, 118 (34) , 19599-19607. https://doi.org/10.1021/jp505821w
    43. Maowen Xu, Penghao Xiao, Shannon Stauffer, Jie Song, Graeme Henkelman, and John B. Goodenough . Theoretical and Experimental Study of Vanadium-Based Fluorophosphate Cathodes for Rechargeable Batteries. Chemistry of Materials 2014, 26 (10) , 3089-3097. https://doi.org/10.1021/cm500106w
    44. Taizo Shibuya, Kenji Yasuoka, Susanne Mirbt, and Biplab Sanyal . Bipolaron Formation Induced by Oxygen Vacancy at Rutile TiO2(110) Surfaces. The Journal of Physical Chemistry C 2014, 118 (18) , 9429-9435. https://doi.org/10.1021/jp410596d
    45. Andrew “Bean” Getsoian and Alexis T. Bell . The Influence of Functionals on Density Functional Theory Calculations of the Properties of Reducible Transition Metal Oxide Catalysts. The Journal of Physical Chemistry C 2013, 117 (48) , 25562-25578. https://doi.org/10.1021/jp409479h
    46. L. F. J. Piper, N. F. Quackenbush, S. Sallis, D. O. Scanlon, G. W. Watson, K.-W. Nam, X.-Q. Yang, K. E. Smith, F. Omenya, N. A. Chernova, and M. S. Whittingham . Elucidating the Nature of Pseudo Jahn–Teller Distortions in LixMnPO4: Combining Density Functional Theory with Soft and Hard X-ray Spectroscopy. The Journal of Physical Chemistry C 2013, 117 (20) , 10383-10396. https://doi.org/10.1021/jp3122374
    47. Andrew “Bean” Getsoian, Vladimir Shapovalov, and Alexis T. Bell . DFT+U Investigation of Propene Oxidation over Bismuth Molybdate: Active Sites, Reaction Intermediates, and the Role of Bismuth. The Journal of Physical Chemistry C 2013, 117 (14) , 7123-7137. https://doi.org/10.1021/jp400440p
    48. Penghao Xiao, Z. Q. Deng, A. Manthiram, and Graeme Henkelman . Calculations of Oxygen Stability in Lithium-Rich Layered Cathodes. The Journal of Physical Chemistry C 2012, 116 (44) , 23201-23204. https://doi.org/10.1021/jp3058788
    49. Yukinori Koyama, Hajime Arai, Isao Tanaka, Yoshiharu Uchimoto, and Zempachi Ogumi . Defect Chemistry in Layered LiMO2 (M = Co, Ni, Mn, and Li1/3Mn2/3) by First-Principles Calculations. Chemistry of Materials 2012, 24 (20) , 3886-3894. https://doi.org/10.1021/cm3018314
    50. Patrick R. L. Keating, David O. Scanlon, Benjamin J. Morgan, Natasha M. Galea, and Graeme W. Watson . Analysis of Intrinsic Defects in CeO2 Using a Koopmans-Like GGA+U Approach. The Journal of Physical Chemistry C 2012, 116 (3) , 2443-2452. https://doi.org/10.1021/jp2080034
    51. Aoife B. Kehoe, David O. Scanlon, and Graeme W. Watson . Role of Lattice Distortions in the Oxygen Storage Capacity of Divalently Doped CeO2. Chemistry of Materials 2011, 23 (20) , 4464-4468. https://doi.org/10.1021/cm201617d
    52. Jeremy P. Allen, David O. Scanlon, Stephen C. Parker, and Graeme W. Watson . Tin Monoxide: Structural Prediction from First Principles Calculations with van der Waals Corrections. The Journal of Physical Chemistry C 2011, 115 (40) , 19916-19924. https://doi.org/10.1021/jp205148y
    53. Suzanne Lutfalla, Vladimir Shapovalov, and Alexis T. Bell . Calibration of the DFT/GGA+U Method for Determination of Reduction Energies for Transition and Rare Earth Metal Oxides of Ti, V, Mo, and Ce. Journal of Chemical Theory and Computation 2011, 7 (7) , 2218-2223. https://doi.org/10.1021/ct200202g
    54. Anna Iwaszuk and Michael Nolan . Electronic Structure and Reactivity of Ce- and Zr-Doped TiO2: Assessing the Reliability of Density Functional Theory Approaches. The Journal of Physical Chemistry C 2011, 115 (26) , 12995-13007. https://doi.org/10.1021/jp203112p
    55. Muhammad Ramzan, Sébastien Lebègue, Tae W. Kang, and Rajeev Ahuja . Hybrid Density Functional Calculations and Molecular Dynamics Study of Lithium Fluorosulphate, A Cathode Material for Lithium-Ion Batteries. The Journal of Physical Chemistry C 2011, 115 (5) , 2600-2603. https://doi.org/10.1021/jp110625a
    56. David O. Scanlon, Graeme W. Watson, D. J. Payne, G. R. Atkinson, R. G. Egdell and D. S. L. Law. Theoretical and Experimental Study of the Electronic Structures of MoO3 and MoO2. The Journal of Physical Chemistry C 2010, 114 (10) , 4636-4645. https://doi.org/10.1021/jp9093172
    57. Vasilii I. Avdeev and Vladimir M. Tapilin. Water Effect on the Electronic Structure of Active Sites of Supported Vanadium Oxide Catalyst VOx/TiO2(001). The Journal of Physical Chemistry C 2010, 114 (8) , 3609-3613. https://doi.org/10.1021/jp911145c
    58. Benjamin J. Morgan and Graeme W. Watson. Intrinsic n-type Defect Formation in TiO2: A Comparison of Rutile and Anatase from GGA+U Calculations. The Journal of Physical Chemistry C 2010, 114 (5) , 2321-2328. https://doi.org/10.1021/jp9088047
    59. David O. Scanlon and Graeme W. Watson. (Cu2S2)(Sr3Sc2O5)−A Layered, Direct Band Gap, p-Type Transparent Conducting Oxychalcogenide: A Theoretical Analysis.. Chemistry of Materials 2009, 21 (22) , 5435-5442. https://doi.org/10.1021/cm902260b
    60. David O. Scanlon, Aron Walsh and Graeme W. Watson . Understanding the p-Type Conduction Properties of the Transparent Conducting Oxide CuBO2: A Density Functional Theory Analysis. Chemistry of Materials 2009, 21 (19) , 4568-4576. https://doi.org/10.1021/cm9015113
    61. Vasilii I. Avdeev and Vladimir M. Tapilin. Electronic Structure and Stability of Peroxide Divanadate Species V(O−O) on the TiO2(001) Surface Reconstructed. The Journal of Physical Chemistry C 2009, 113 (33) , 14941-14945. https://doi.org/10.1021/jp904211a
    62. David O. Scanlon, Natasha M. Galea, Benjamin J. Morgan and Graeme W. Watson. Reactivity on the (110) Surface of Ceria: A GGA+U Study of Surface Reduction and the Adsorption of CO and NO2. The Journal of Physical Chemistry C 2009, 113 (25) , 11095-11103. https://doi.org/10.1021/jp9021085
    63. Benjamin J. Morgan and Graeme W. Watson. A Density Functional Theory + U Study of Oxygen Vacancy Formation at the (110), (100), (101), and (001) Surfaces of Rutile TiO2. The Journal of Physical Chemistry C 2009, 113 (17) , 7322-7328. https://doi.org/10.1021/jp811288n
    64. Aron Walsh, Yanfa Yan, Muhammad N. Huda, Mowafak M. Al-Jassim, and Su-Huai Wei . Band Edge Electronic Structure of BiVO4: Elucidating the Role of the Bi s and V d Orbitals. Chemistry of Materials 2009, 21 (3) , 547-551. https://doi.org/10.1021/cm802894z
    65. Khushbu Dhaked, Rimpy Shukla, Krishna S. Sharma, Ramphal Sharma. Ab-initio investigation of electronic and optical properties of vanadium pentoxide (V 2 O 5 ). International Journal of Modern Physics B 2025, 39 (10) https://doi.org/10.1142/S0217979225400326
    66. J. Luis Carrillo, Andrew A. Ezazi, Saul Perez-Beltran, Carlos A. Larriuz, Harris Kohl, Jaime A. Ayala, Arnab Maji, Stanislav Verkhoturov, Mohammed Al-Hashimi, Hassan Bazzi, Conan Weiland, Cherno Jaye, Daniel A. Fischer, Lucia Zuin, Jian Wang, Sarbajit Banerjee. Electrochemical 6Li isotope enrichment based on selective insertion in 1D tunnel-structured V2O5. Chem 2025, 192 , 102486. https://doi.org/10.1016/j.chempr.2025.102486
    67. Ms. Ritika, Rama S. Gupta, Anvesha Bhagat, Ariful Rahaman, Arka Ghosh, Santosh Kumar Sahoo, Sudhanshu Pandey, Vijay Raj Singh. Investigation on electronic and magnetic properties of Cr doped V2O5 thin films prepared by chemical solution deposition method. Physica B: Condensed Matter 2025, 696 , 416648. https://doi.org/10.1016/j.physb.2024.416648
    68. Anna A. Anisimova, Yaroslav M. Plotnikov, Dmitry M. Korotin. Chains of magnetic ions in NH 4 + -intercalated vanadium pentoxide. Physical Review B 2025, 111 (1) https://doi.org/10.1103/PhysRevB.111.014412
    69. Sangyeon Lee, Qi Wang, Vidhya Chakrapani. Electronic vs optical bandgap of stoichiometric V2O5: Effects of surface transfer doping and electron accumulation layer. Journal of Applied Physics 2024, 136 (20) https://doi.org/10.1063/5.0233493
    70. Ramasamy Velmurugan, Antonysamy Soundarya Mary, Alagarsamy Pandikumar, Palanichamy Murugan, Balasubramanian Subramanian. Pulsed Laser Ablation of Oxygen deficiency Enriched Superlattice Vanadium Pentoxide (V 2 O 5 ) Ultrathin Nextrode aiming for Flexible Binder‐less Tandem Energy Harvesting Devices. Small 2024, 20 (42) https://doi.org/10.1002/smll.202403531
    71. Samin Hassani, Hatef Yousefi-Mashhour, Mohammad Mahdi Kalantarian, Masoumeh Javaheri, Abouzar Massoudi. Possible metal oxide cathode materials for Al-ion batteries: A first principle study. Journal of Energy Storage 2024, 99 , 113429. https://doi.org/10.1016/j.est.2024.113429
    72. Ashish K. Kumawat, Kriti Kumari, Satyapal S. Rathore, Indra Sulania, Rashi Nathawat. Tailoring the Physiochemical Properties of Sn-Doped V2O5 Using SHI Irradiation. Journal of Electronic Materials 2024, 53 (9) , 5083-5091. https://doi.org/10.1007/s11664-024-11127-4
    73. M.M. Uddin, M.Z. Hossain, M.H. Kabir, S. Ghosh, M.H. Haque, M.M. Hossain, M.A. Ali, Md Akhtaruzzaman, Abdulaziz M. Alanazi, S. Mondal, J. Chowdhury, D. Karmakar, D. Jana. Synergistic effects of rare-earth ions (Ho, Yb) doping on the photo-catalytic efficacy of V2O5 for removal of pollutants from industrial waste water. Heliyon 2024, 10 (18) , e37689. https://doi.org/10.1016/j.heliyon.2024.e37689
    74. Samar Moustafa, Atif Mossad Ali, Jawaher Shawaf, Sharah H. Al dirham, Norah Alqhtani, Salah A. Al-Ghamdi, Saloua Helali, Hesham Fares, Mohamed Rashad. Linear and nonlinear optical studies on successfully mixed vanadium oxide and zinc oxide nanoparticles synthesized by sol–gel technique. Nanotechnology Reviews 2024, 13 (1) https://doi.org/10.1515/ntrev-2024-0041
    75. Ali Sufyan, Ghulam Abbas, Muhammad Sajjad, J. Andreas Larsson. V 4 C 3 MXene: a Type‐II Nodal Line Semimetal with Potential as High‐Performing Anode Material for Mg‐Ion Battery. ChemSusChem 2024, 17 (7) https://doi.org/10.1002/cssc.202301351
    76. Amine Madouri, Mostafa Kerim Benabadji, Mohammed Benaissa, Benali Rerbal, Hayet Si Abdelkader. Mechanical and thermodynamic properties of rare-earth-based Ni intermetallic compounds crystallized in the C15b structure: an Ab-initio study. The European Physical Journal B 2024, 97 (4) https://doi.org/10.1140/epjb/s10051-024-00673-9
    77. Parvez Akhtar, Hsiao-Chun Hung, Henam Sylvia Devi, Yuh-Renn Wu, Madhusudan Singh. Defect-assisted hole transport through transition metal oxide-based injection layers for passivated nanocrystalline CsPbBr3 emissive thin films: A combined experimental and modeling study. Journal of Applied Physics 2024, 135 (5) https://doi.org/10.1063/5.0176631
    78. Suresh Sagadevan, Tetsuo Soga. Morphology-dependent gas sensing properties of bismuth vanadate nanomaterials: A promising approach for environmental monitoring. Inorganic Chemistry Communications 2024, 160 , 111980. https://doi.org/10.1016/j.inoche.2023.111980
    79. Leonard Jacques, Smitha Shetty, Fernando Josue Vega, Yongtao Liu, Benjamin Aronson, Thomas Beechem, Susan Trolier-McKinstry. Deposition and dielectric characterization of highly oriented V2O5 thin films. MRS Communications 2024, 14 (1) , 76-81. https://doi.org/10.1557/s43579-023-00502-7
    80. M.H. Kabir, M.Z. Hossain, M.A. Jalil, S. Ghosh, M.M. Hossain, M.A. Ali, M.U. Khandaker, D. Jana, M.M. Rahman, M.K. Hossain, J. Chowdhury, Mohsin Kazi, M.M. Uddin. The efficacy of rare-earth doped V2O5 photocatalyst for removal of pollutants from industrial wastewater. Optical Materials 2024, 147 , 114724. https://doi.org/10.1016/j.optmat.2023.114724
    81. Sergio Correal, Daniel Hernández-Gómez, Andrea Steffania Esquivel, Alexander Cardona-Rodríguez, Andreas Reiber, Yenny Hernandez, Rafael González-Hernández, Juan Gabriel Ramírez. Tuning electronic and magnetic properties through disorder in V2O5 nanoparticles. Scientific Reports 2023, 13 (1) https://doi.org/10.1038/s41598-023-32642-0
    82. Tathagata Sarkar, Saptak Majumder, Soumya Biswas, Sona S. Rose, Vinayak Kamble. Engineering lattice oxygen defects and polaronic transport in vanadium pentoxide via isovalent phosphorus doping. Applied Physics Letters 2023, 123 (22) https://doi.org/10.1063/5.0178546
    83. Huu T. Do, Alex Taekyung Lee, Hyowon Park, Anh T. Ngo. Delocalized polaron and Burstein-Moss shift induced by Li in α − V 2 O 5 : A DFT + DMFT study. Physical Review B 2023, 108 (20) https://doi.org/10.1103/PhysRevB.108.205122
    84. Hongli Zhou, Ying Shao, Zizhen Zhou, Yun Yang, Jiao He, Liang Jiang, Daomei Chen, Yongjuan Chen, Zhiying Yan, Jiaqiang Wang. Bio-inspired V-TiO2 architectures with regulable surface ultrastructure for visible-light photocatalytic selective oxidation of cyclohexane. Applied Surface Science 2023, 622 , 156957. https://doi.org/10.1016/j.apsusc.2023.156957
    85. Mary York, Karl Larson, Kailot C. Harris, Eric Carmona, Paul Albertus, Rosy Sharma, Malachi Noked, Ela Strauss, Heftsi Ragones, Diana Golodnitsky. Solid Batteries Chemistries Beyond Lithium. 2023, 69-122. https://doi.org/10.1002/9781119817741.ch4
    86. Won Young Jang, Ch. Venkata Reddy, Ayoub Daouli, Raghava Reddy Kakarla, Narendra Bandaru, Jaesool Shim, Michael Badawi, Tejraj M. Aminabhavi. Novel 2D sulfur-doped V2O5 flakes and their applications in photoelectrochemical water oxidation and high-performance energy storage supercapacitors. Chemical Engineering Journal 2023, 461 , 141935. https://doi.org/10.1016/j.cej.2023.141935
    87. Yongkang Zhang, Zhiquan He, Yan Li, Kaibin Su, Yuhang Wang, Fengping Wang. Vibrational properties of TiVC-based Mxenes by first-principles calculation and experiments. Materials Today Communications 2023, 34 , 105396. https://doi.org/10.1016/j.mtcomm.2023.105396
    88. Vitaly Gorelov, Lucia Reining, Walter R. L. Lambrecht, Matteo Gatti. Robustness of electronic screening effects in electron spectroscopies: Example of V 2 O 5 . Physical Review B 2023, 107 (7) https://doi.org/10.1103/PhysRevB.107.075101
    89. Rui Wang, Ch Venkata Reddy, Bhusankar Talluri, Raghava Reddy Kakarla, Rustem R. Zairov, Jaesool Shim, Tejraj M. Aminabhavi. Cobalt-doped V2O5 hexagonal nanosheets for superior photocatalytic toxic pollutants degradation, Cr (VI) reduction, and photoelectrochemical water oxidation performance. Environmental Research 2023, 217 , 114923. https://doi.org/10.1016/j.envres.2022.114923
    90. Ashish K. Kumawat, Satyapal S. Rathore, Sarika Singh, Rashi Nathawat. Structural transition and photoluminescence behavior of (V2O5)1-x (Ag0.33V2O5)x (x = 0 to 0.1) nanocomposites. Results in Chemistry 2023, 5 , 100802. https://doi.org/10.1016/j.rechem.2023.100802
    91. Kandarpa Dinesh Krishna, Rahul Nair, T.U. Shilpa Sree, Shamik Chakraborty, Abhilash Ravikumar. Effective Hubbard Parametrization for Optimizing Electronic Bandgap of monolayer CrI 3. 2022, 1-6. https://doi.org/10.1109/VLSISATA54927.2022.10046565
    92. Vitaly Gorelov, Lucia Reining, Martin Feneberg, Rüdiger Goldhahn, André Schleife, Walter R. L. Lambrecht, Matteo Gatti. Delocalization of dark and bright excitons in flat-band materials and the optical properties of V2O5. npj Computational Materials 2022, 8 (1) https://doi.org/10.1038/s41524-022-00754-2
    93. Kaveen Sandagiripathira, Mohammad Ali Moghaddasi, Robert Shepard, Manuel Smeu. Investigating the role of structural water on the electrochemical properties of α-V 2 O 5 through density functional theory. Physical Chemistry Chemical Physics 2022, 24 (39) , 24271-24280. https://doi.org/10.1039/D1CP05291H
    94. P. Soumya Menon, Susmi Anna Thomas, M.P. Anjana, C. Beryl, D. Sajan, G. Vinitha, Reji Philip. The role of defects in the nonlinear optical absorption behavior of pristine and Co-doped V2O5 layered 2D nanostructures. Journal of Alloys and Compounds 2022, 907 , 164413. https://doi.org/10.1016/j.jallcom.2022.164413
    95. Lijun He, Chengyun He, Boyang Zhao, Zhiyang Xie, Xing Long, Zhaopeng Zhang, Fei Qi, Nan Zhang. Influence of doping Sn direction and concentration on vanadium pentoxide based on density functional theory. Functional Materials Letters 2022, 15 (03) https://doi.org/10.1142/S1793604722510286
    96. Top Khac Le, Phuong V. Pham, Chung-Li Dong, Naoufal Bahlawane, Dimitra Vernardou, Issam Mjejri, Aline Rougier, Sok Won Kim. Recent advances in vanadium pentoxide (V 2 O 5 ) towards related applications in chromogenics and beyond: fundamentals, progress, and perspectives. Journal of Materials Chemistry C 2022, 10 (11) , 4019-4071. https://doi.org/10.1039/D1TC04872D
    97. Guo Liu, Qi Zeng, Xiaohui Hua, Ziye Fan, Xueliang Lv, Wenjian Zhang, Zhenxing Zhang. A rational design of V2O3/VN heterostructures with high-efficient chemisorption and electrocatalytic activity for polysulfides in lithium-sulfur batteries. Materials Chemistry and Physics 2022, 277 , 125578. https://doi.org/10.1016/j.matchemphys.2021.125578
    98. Lijun He, Chengyun He, Boyang Zhao, Zhiyang Xie, Jinsha Zhang, Weizhong Chen. Research on the Effects of Sn Dopants of V2O5 Based on the First Principles. Journal of Electronic Materials 2022, 51 (1) , 304-313. https://doi.org/10.1007/s11664-021-09289-6
    99. Lin Lyu, Quan Xie, Yinye Yang, Rongrong Wang, Weifu Cen, Shengyun Luo, Wensheng Yang, Yue Gao, Qingquan Xiao, Ping Zou, Yang Yang. A novel CeO2 Hollow-Shell sensor constructed for high sensitivity of acetone gas detection. Applied Surface Science 2022, 571 , 151337. https://doi.org/10.1016/j.apsusc.2021.151337
    100. Wei Ji, Linfang Li, Jing Guan, Ming Mu, Wei Song, Lei Sun, Bing Zhao, Yukihiro Ozaki. Hollow Multi‐Shelled V 2 O 5 Microstructures Integrating Multiple Synergistic Resonances for Enhanced Semiconductor SERS. Advanced Optical Materials 2021, 9 (24) https://doi.org/10.1002/adom.202101866
    Load more citations
    Download PDF
    Go to The Journal of Physical Chemistry C
    Get e-Alerts
    Get e-Alerts

    The Journal of Physical Chemistry C

    Cite this: J. Phys. Chem. C 2008, 112, 26, 9903–9911
    Click to copy citationCitation copied!
    https://doi.org/10.1021/jp711334f
    Published June 7, 2008
    Copyright © 2008 American Chemical Society
    Request reuse permissions

    Article Views

    3796

    Altmetric

    -

    Citations

    224
    Learn about these metrics

    Article Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.

    Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.

    The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated.