ACS Publications. Most Trusted. Most Cited. Most Read

OR SEARCH CITATIONS

My Activity
Publications
CONTENT TYPES

Figure 1Loading Img
Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Phys. Chem. Lett. 2018, 9, 18, 5636-5646
RETURN TO ISSUEPREVPerspectiveNEXT

Lonely Atoms with Special Gifts: Breaking Linear Scaling Relationships in Heterogeneous Catalysis with Single-Atom Alloys

  • Matthew T. Darby
    Matthew T. Darby
    Department of Chemical Engineering, University College London, 203 Roberts Building, Torrington Place, London WC1E 7JE, United Kingdom
    More by Matthew T. Darby
  • , 
  • Michail Stamatakis
    Michail Stamatakis
    Department of Chemical Engineering, University College London, 203 Roberts Building, Torrington Place, London WC1E 7JE, United Kingdom
    More by Michail Stamatakis
    Orcidhttp://orcid.org/0000-0001-8338-8706
  • , 
  • Angelos Michaelides
    Angelos Michaelides
    Thomas Young Centre, London Centre for Nanotechnology and Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom
    More by Angelos Michaelides
    Orcidhttp://orcid.org/0000-0002-9169-169X
  • , and 
  • E. Charles. H. Sykes*
    E. Charles. H. Sykes
    Department of Chemistry, Tufts University, 62 Talbot Avenue, Medford, Massachusetts 02155, United States
    More by E. Charles. H. Sykes
    Orcidhttp://orcid.org/0000-0002-0224-2084
Cite this: J. Phys. Chem. Lett. 2018, 9, 18, 5636–5646
Publication Date (Web):September 6, 2018
https://doi.org/10.1021/acs.jpclett.8b01888
Copyright © 2018 American Chemical Society
Request reuse permissions

    Article Views

    7616

    Altmetric

    -

    Citations

    190
    LEARN ABOUT THESE METRICS
    Read OnlinePDF (2 MB)
    Get e-Alerts
    Supporting Info (1)»
    SUBJECTS:

    Abstract

    Abstract Image

    We discuss a simple yet effective strategy for escaping traditional linear scaling relations in heterogeneous catalysis with highly dilute bimetallic alloys known as single-atom alloys (SAAs). These systems, in which a reactive metal is atomically dispersed in a less reactive host, were first demonstrated with the techniques of surface science to be active and selective for hydrogenation reactions. Informed by these early results, PdCu and PtCu SAA nanoparticle hydrogenation catalysts were shown to work under industrially relevant conditions. To efficiently survey the many potential metal combinations and reactions, simulation is crucial for making predictions about reactivity and guiding experimental focus on the most promising candidate materials. This recent work reveals that the high surface chemical heterogeneity of SAAs can result in significant deviations from Brønsted–Evans–Polanyi scaling relationships for many key reaction steps. These recent insights into SAAs and their ability to break linear scaling relations motivate discovery of novel alloy catalysts.

    Supporting Information

    ARTICLE SECTIONS
    Jump To

    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jpclett.8b01888.

    • Details of the free energy driving force for spillover in surfaces with two site types, activation energies, and reaction energies (PDF)

    Terms & Conditions

    Most electronic Supporting Information files are available without a subscription to ACS Web Editions. Such files may be downloaded by article for research use (if there is a public use license linked to the relevant article, that license may permit other uses). Permission may be obtained from ACS for other uses through requests via the RightsLink permission system: http://pubs.acs.org/page/copyright/permissions.html.

    Cited By

    This article is cited by 190 publications.

    1. Junjie Shi, Hio Tong Ngan, Philippe Sautet, Jason F. Weaver. High Selectivity and Activity of Ti-Cu(111) Dilute Alloys for the Deoxygenation of Ethanol to Ethylene. ACS Catalysis 2023, 13 (17) , 11244-11255. https://doi.org/10.1021/acscatal.3c02530
    2. Rhys J. Bunting, Felix Wodaczek, Tina Torabi, Bingqing Cheng. Reactivity of Single-Atom Alloy Nanoparticles: Modeling the Dehydrogenation of Propane. Journal of the American Chemical Society 2023, 145 (27) , 14894-14902. https://doi.org/10.1021/jacs.3c04030
    3. Yuki Nakaya, Shinya Furukawa. Catalysis of Alloys: Classification, Principles, and Design for a Variety of Materials and Reactions. Chemical Reviews 2023, 123 (9) , 5859-5947. https://doi.org/10.1021/acs.chemrev.2c00356
    4. Paul L. Kress, Shengjie Zhang, Yicheng Wang, Volkan Çınar, Cynthia M. Friend, E. Charles H. Sykes, Matthew M. Montemore. A Priori Design of Dual-Atom Alloy Sites and Experimental Demonstration of Ethanol Dehydrogenation and Dehydration on PtCrAg. Journal of the American Chemical Society 2023, 145 (15) , 8401-8407. https://doi.org/10.1021/jacs.2c13577
    5. Yan Wang, Qiang Fu, Xiangjian Shen. Promotion Effect of Well-Defined Deposited Water Layer on Carbon Monoxide Oxidation Catalyzed by Single-Atom Alloys. The Journal of Physical Chemistry Letters 2023, 14 (14) , 3498-3505. https://doi.org/10.1021/acs.jpclett.3c00738
    6. Ritums Cepitis, Nadezda Kongi, Jan Rossmeisl, Vladislav Ivaništšev. Surface Curvature Effect on Dual-Atom Site Oxygen Electrocatalysis. ACS Energy Letters 2023, 8 (3) , 1330-1335. https://doi.org/10.1021/acsenergylett.3c00068
    7. Rishi G. Agarwal, James M. Mayer. Coverage-Dependent Rate-Driving Force Relationships: Hydrogen Transfer from Cerium Oxide Nanoparticle Colloids. Journal of the American Chemical Society 2022, 144 (45) , 20699-20709. https://doi.org/10.1021/jacs.2c07988
    8. Hio Tong Ngan, George Yan, Jessi E. S. van der Hoeven, Robert J. Madix, Cynthia M. Friend, Philippe Sautet. Hydrogen Dissociation Controls 1-Hexyne Selective Hydrogenation on Dilute Pd-in-Au Catalysts. ACS Catalysis 2022, 12 (21) , 13321-13333. https://doi.org/10.1021/acscatal.2c03560
    9. Lydia Maria Tsiverioti, Lance Kavalsky, Venkatasubramanian Viswanathan. Robust Analysis of 4e– Versus 6e– Reduction of Nitrogen on Metal Surfaces and Single-Atom Alloys. The Journal of Physical Chemistry C 2022, 126 (31) , 12994-13003. https://doi.org/10.1021/acs.jpcc.2c01630
    10. Yining Zhang, Sha Li, Chao Sun, Ping Wang, Yijun Yang, Ding Yi, Xi Wang, Jiannian Yao. Understanding and Modifying the Scaling Relations for Ammonia Synthesis on Dilute Metal Alloys: From Single-Atom Alloys to Dimer Alloys. ACS Catalysis 2022, 12 (15) , 9201-9212. https://doi.org/10.1021/acscatal.2c00745
    11. Andrew J. Medford, Poul Georg Moses, Karsten Wedel Jacobsen, Andrew A. Peterson. A Career in Catalysis: Jens Kehlet Nørskov. ACS Catalysis 2022, 12 (15) , 9679-9689. https://doi.org/10.1021/acscatal.2c02217
    12. Leandro De Castro, Dia Sahsah, Andreas Heyden, John Regalbuto, Christopher Williams. Dilute Limit Alloy Pd–Cu Bimetallic Catalysts Prepared by Simultaneous Strong Electrostatic Adsorption: A Combined Infrared Spectroscopic and Density Functional Theory Investigation. The Journal of Physical Chemistry C 2022, 126 (27) , 11111-11128. https://doi.org/10.1021/acs.jpcc.2c00234
    13. Aditya Nandy, Chenru Duan, Conrad Goffinet, Heather J. Kulik. New Strategies for Direct Methane-to-Methanol Conversion from Active Learning Exploration of 16 Million Catalysts. JACS Au 2022, 2 (5) , 1200-1213. https://doi.org/10.1021/jacsau.2c00176
    14. Francisco Zaera. Designing Sites in Heterogeneous Catalysis: Are We Reaching Selectivities Competitive With Those of Homogeneous Catalysts?. Chemical Reviews 2022, 122 (9) , 8594-8757. https://doi.org/10.1021/acs.chemrev.1c00905
    15. Jennifer D. Lee, Jeffrey B. Miller, Anna V. Shneidman, Lixin Sun, Jason F. Weaver, Joanna Aizenberg, Juergen Biener, J. Anibal Boscoboinik, Alexandre C. Foucher, Anatoly I. Frenkel, Jessi E. S. van der Hoeven, Boris Kozinsky, Nicholas Marcella, Matthew M. Montemore, Hio Tong Ngan, Christopher R. O’Connor, Cameron J. Owen, Dario J. Stacchiola, Eric A. Stach, Robert J. Madix, Philippe Sautet, Cynthia M. Friend. Dilute Alloys Based on Au, Ag, or Cu for Efficient Catalysis: From Synthesis to Active Sites. Chemical Reviews 2022, 122 (9) , 8758-8808. https://doi.org/10.1021/acs.chemrev.1c00967
    16. Shuji Nogami, Naoki Shida, Shoji Iguchi, Kensaku Nagasawa, Hideo Inoue, Ichiro Yamanaka, Shigenori Mitsushima, Mahito Atobe. Mechanistic Insights into the Electrocatalytic Hydrogenation of Alkynes on Pt–Pd Electrocatalysts in a Proton-Exchange Membrane Reactor. ACS Catalysis 2022, 12 (9) , 5430-5440. https://doi.org/10.1021/acscatal.2c01594
    17. Jeremy Hu, Eun Mi Kim, Michael J. Janik, Konstantinos Alexopoulos. Hydrogen Activation and Spillover on Anatase TiO2-Supported Ag Single-Atom Catalysts. The Journal of Physical Chemistry C 2022, 126 (17) , 7482-7491. https://doi.org/10.1021/acs.jpcc.2c01670
    18. Hanqing Yin, Aijun Du. Revealing the Potential of Ternary Medium-Entropy Alloys as Exceptional Electrocatalysts toward Nitrogen Reduction: An Example of Heusler Alloys. ACS Applied Materials & Interfaces 2022, 14 (13) , 15235-15242. https://doi.org/10.1021/acsami.2c00210
    19. Chukwudi F. Nwaokorie, Matthew M. Montemore. Alloy Catalyst Design beyond the Volcano Plot by Breaking Scaling Relations. The Journal of Physical Chemistry C 2022, 126 (8) , 3993-3999. https://doi.org/10.1021/acs.jpcc.1c10484
    20. Ziyi Chen, Peng Zhang. Electronic Structure of Single-Atom Alloys and Its Impact on The Catalytic Activities. ACS Omega 2022, 7 (2) , 1585-1594. https://doi.org/10.1021/acsomega.1c06067
    21. Romain Réocreux, Michail Stamatakis. One Decade of Computational Studies on Single-Atom Alloys: Is In Silico Design within Reach?. Accounts of Chemical Research 2022, 55 (1) , 87-97. https://doi.org/10.1021/acs.accounts.1c00611
    22. Georgios Giannakakis, Paul Kress, Kaining Duanmu, Hio Tong Ngan, George Yan, Adam S. Hoffman, Zhen Qi, Antonios Trimpalis, Leelavathi Annamalai, Mengyao Ouyang, Jilei Liu, Nathaniel Eagan, Juergen Biener, Dimosthenis Sokaras, Maria Flytzani-Stephanopoulos, Simon R. Bare, Philippe Sautet, E. Charles H. Sykes. Mechanistic and Electronic Insights into a Working NiAu Single-Atom Alloy Ethanol Dehydrogenation Catalyst. Journal of the American Chemical Society 2021, 143 (51) , 21567-21579. https://doi.org/10.1021/jacs.1c09274
    23. Alexander H. Jenkins, Charles B. Musgrave, J. Will Medlin. Altering Linear Scaling Relationships on Metal Catalysts via Ligand–Adsorbate Hydrogen Bonding. The Journal of Physical Chemistry C 2021, 125 (43) , 23791-23802. https://doi.org/10.1021/acs.jpcc.1c07550
    24. Julia Schumann, Yutian Bao, Ryan T. Hannagan, E. Charles H. Sykes, Michail Stamatakis, Angelos Michaelides. Periodic Trends in Adsorption Energies around Single-Atom Alloy Active Sites. The Journal of Physical Chemistry Letters 2021, 12 (41) , 10060-10067. https://doi.org/10.1021/acs.jpclett.1c02497
    25. Taylor D. Spivey, Adam Holewinski. Selective Interactions between Free-Atom-like d-States in Single-Atom Alloy Catalysts and Near-Frontier Molecular Orbitals. Journal of the American Chemical Society 2021, 143 (31) , 11897-11902. https://doi.org/10.1021/jacs.1c04234
    26. Tobias Egle, Christopher R. O’Connor, Cynthia M. Friend. Regeneration of Active Surface Alloys during Cyclic Oxidation and Reduction: Oxidation of H2 on Pd/Ag(111). The Journal of Physical Chemistry Letters 2021, 12 (29) , 6752-6759. https://doi.org/10.1021/acs.jpclett.1c01367
    27. Haobo Li, Yunxia Liu, Ke Chen, Johannes T. Margraf, Youyong Li, Karsten Reuter. Subgroup Discovery Points to the Prominent Role of Charge Transfer in Breaking Nitrogen Scaling Relations at Single-Atom Catalysts on VS2. ACS Catalysis 2021, 11 (13) , 7906-7914. https://doi.org/10.1021/acscatal.1c01324
    28. Huiling Zheng, Hao Li, Weiyu Song, Zhen Zhao, Graeme Henkelman. Calculations of Hydrogen Associative Desorption on Mono- and Bimetallic Catalysts. The Journal of Physical Chemistry C 2021, 125 (22) , 12028-12037. https://doi.org/10.1021/acs.jpcc.1c03466
    29. Wissam A. Saidi, Waseem Shadid, Götz Veser. Optimization of High-Entropy Alloy Catalyst for Ammonia Decomposition and Ammonia Synthesis. The Journal of Physical Chemistry Letters 2021, 12 (21) , 5185-5192. https://doi.org/10.1021/acs.jpclett.1c01242
    30. Kamila Kaźmierczak, Paul Clabaut, Ruben Staub, Noémie Perret, Stephan N. Steinmann, Carine Michel. Designing Active Sites for Structure-Sensitive Reactions via the Generalized Coordination Number: Application to Alcohol Dehydrogenation. The Journal of Physical Chemistry C 2021, 125 (19) , 10370-10377. https://doi.org/10.1021/acs.jpcc.1c01746
    31. Ahmed O. Elnabawy, Jeffrey A. Herron, Zhixiu Liang, Radoslav R. Adzic, Manos Mavrikakis. Formic Acid Electrooxidation on Pt or Pd Monolayer on Transition-Metal Single Crystals: A First-Principles Structure Sensitivity Analysis. ACS Catalysis 2021, 11 (9) , 5294-5309. https://doi.org/10.1021/acscatal.1c00017
    32. Yangyu Zhang, Jiejie Li, Jihui Cai, Linlin Yang, Tianhua Zhang, Jianxin Lin, Xiuyun Wang, Chongqi Chen, Lirong Zheng, Chak-tong Au, Bo Yang, Lilong Jiang. Construction of Spatial Effect from Atomically Dispersed Co Anchoring on Subnanometer Ru Cluster for Enhanced N2-to-NH3 Conversion. ACS Catalysis 2021, 11 (8) , 4430-4440. https://doi.org/10.1021/acscatal.0c05544
    33. Tomas Ricciardulli, Sahithi Gorthy, Jason S. Adams, Coogan Thompson, Ayman M. Karim, Matthew Neurock, David W. Flaherty. Effect of Pd Coordination and Isolation on the Catalytic Reduction of O2 to H2O2 over PdAu Bimetallic Nanoparticles. Journal of the American Chemical Society 2021, 143 (14) , 5445-5464. https://doi.org/10.1021/jacs.1c00539
    34. Jie Yang, Wenzhao Fu, Chaoqiu Chen, Wenyao Chen, Wugen Huang, Ruoou Yang, Qingqiang Kong, Baiyan Zhang, Jixiao Zhao, Chengmeng Chen, Jun Luo, Fan Yang, Xuezhi Duan, Zheng Jiang, Yong Qin. Atomic Design and Fine-Tuning of Subnanometric Pt Catalysts to Tame Hydrogen Generation. ACS Catalysis 2021, 11 (7) , 4146-4156. https://doi.org/10.1021/acscatal.0c04614
    35. Kunlong Liu, Ruixuan Qin, Nanfeng Zheng. Insights into the Interfacial Effects in Heterogeneous Metal Nanocatalysts toward Selective Hydrogenation. Journal of the American Chemical Society 2021, 143 (12) , 4483-4499. https://doi.org/10.1021/jacs.0c13185
    36. Bosi Peng, Haotian Liu, Zeyan Liu, Xiangfeng Duan, Yu Huang. Toward Rational Design of Single-Atom Catalysts. The Journal of Physical Chemistry Letters 2021, 12 (11) , 2837-2847. https://doi.org/10.1021/acs.jpclett.1c00049
    37. Ojus Mohan, Rong Xu, Samir H. Mushrif. Novel Nickel-Based Single-Atom Alloy Catalyst for CO2 Conversion Reactions: Computational Screening and Reaction Mechanism Analysis. The Journal of Physical Chemistry C 2021, 125 (7) , 4041-4055. https://doi.org/10.1021/acs.jpcc.0c11578
    38. Benjamin W. J. Chen, Lang Xu, Manos Mavrikakis. Computational Methods in Heterogeneous Catalysis. Chemical Reviews 2021, 121 (2) , 1007-1048. https://doi.org/10.1021/acs.chemrev.0c01060
    39. Eduard Araujo-Lopez, Bart D. Vandegehuchte, Daniel Curulla-Ferré, Dmitry I. Sharapa, Felix Studt. Trends in the Activation of Light Alkanes on Transition-Metal Surfaces. The Journal of Physical Chemistry C 2020, 124 (50) , 27503-27510. https://doi.org/10.1021/acs.jpcc.0c08076
    40. Marc O. J. Jäger, Yashasvi S. Ranawat, Filippo Federici Canova, Eiaki V. Morooka, Adam S. Foster. Efficient Machine-Learning-Aided Screening of Hydrogen Adsorption on Bimetallic Nanoclusters. ACS Combinatorial Science 2020, 22 (12) , 768-781. https://doi.org/10.1021/acscombsci.0c00102
    41. Mathilde Luneau, Jin Soo Lim, Dipna A. Patel, E. Charles H. Sykes, Cynthia M. Friend, Philippe Sautet. Guidelines to Achieving High Selectivity for the Hydrogenation of α,β-Unsaturated Aldehydes with Bimetallic and Dilute Alloy Catalysts: A Review. Chemical Reviews 2020, 120 (23) , 12834-12872. https://doi.org/10.1021/acs.chemrev.0c00582
    42. Wenhao Ren, Xin Tan, Xianjue Chen, Guobin Zhang, Kangning Zhao, Wanfeng Yang, Chen Jia, Yong Zhao, Sean C. Smith, Chuan Zhao. Confinement of Ionic Liquids at Single-Ni-Sites Boost Electroreduction of CO2 in Aqueous Electrolytes. ACS Catalysis 2020, 10 (22) , 13171-13178. https://doi.org/10.1021/acscatal.0c03873
    43. Ryan T. Hannagan, Georgios Giannakakis, Maria Flytzani-Stephanopoulos, E. Charles H. Sykes. Single-Atom Alloy Catalysis. Chemical Reviews 2020, 120 (21) , 12044-12088. https://doi.org/10.1021/acs.chemrev.0c00078
    44. Manish Shetty, Amber Walton, Sallye R. Gathmann, M. Alexander Ardagh, Joshua Gopeesingh, Joaquin Resasco, Turan Birol, Qi Zhang, Michael Tsapatsis, Dionisios G. Vlachos, Phillip Christopher, C. Daniel Frisbie, Omar A. Abdelrahman, Paul J. Dauenhauer. The Catalytic Mechanics of Dynamic Surfaces: Stimulating Methods for Promoting Catalytic Resonance. ACS Catalysis 2020, 10 (21) , 12666-12695. https://doi.org/10.1021/acscatal.0c03336
    45. Mark Muir, David L. Molina, Arephin Islam, Mohammed K. Abdel-Rahman, Michael Trenary. Selective Hydrogenation of Acrolein on a Pd/Ag(111) Single-Atom Alloy Surface. The Journal of Physical Chemistry C 2020, 124 (44) , 24271-24278. https://doi.org/10.1021/acs.jpcc.0c08094
    46. Megha Anand, Brian Rohr, Michael J. Statt, Jens K. Nørskov. Scaling Relationships and Volcano Plots in Homogeneous Catalysis. The Journal of Physical Chemistry Letters 2020, 11 (20) , 8518-8526. https://doi.org/10.1021/acs.jpclett.0c01991
    47. Romain Réocreux, Paul L. Kress, Ryan T. Hannagan, Volkan Çınar, Michail Stamatakis, E. Charles H. Sykes. Controlling Hydrocarbon (De)Hydrogenation Pathways with Bifunctional PtCu Single-Atom Alloys. The Journal of Physical Chemistry Letters 2020, 11 (20) , 8751-8757. https://doi.org/10.1021/acs.jpclett.0c02455
    48. Mohammed K. Abdel-Rahman, Michael Trenary. Propyne Hydrogenation over a Pd/Cu(111) Single-Atom Alloy Studied using Ambient Pressure Infrared Spectroscopy. ACS Catalysis 2020, 10 (17) , 9716-9724. https://doi.org/10.1021/acscatal.0c02475
    49. Mark Muir, Michael Trenary. Adsorption of CO to Characterize the Structure of a Pd/Ag(111) Single-Atom Alloy Surface. The Journal of Physical Chemistry C 2020, 124 (27) , 14722-14729. https://doi.org/10.1021/acs.jpcc.0c04266
    50. Aparajita Dasgupta, Yingjie Gao, Scott R. Broderick, E. Bruce Pitman, Krishna Rajan. Machine Learning-Aided Identification of Single Atom Alloy Catalysts. The Journal of Physical Chemistry C 2020, 124 (26) , 14158-14166. https://doi.org/10.1021/acs.jpcc.0c01492
    51. Yueqiang Cao, Jonathan Guerrero-Sańchez, Ilkeun Lee, Xinggui Zhou, Noboru Takeuchi, Francisco Zaera. Kinetic Study of the Hydrogenation of Unsaturated Aldehydes Promoted by CuPtx/SBA-15 Single-Atom Alloy (SAA) Catalysts. ACS Catalysis 2020, 10 (5) , 3431-3443. https://doi.org/10.1021/acscatal.9b05407
    52. Leilei Zhang, Maoxiang Zhou, Aiqin Wang, Tao Zhang. Selective Hydrogenation over Supported Metal Catalysts: From Nanoparticles to Single Atoms. Chemical Reviews 2020, 120 (2) , 683-733. https://doi.org/10.1021/acs.chemrev.9b00230
    53. Konstantinos G. Papanikolaou, Matthew T. Darby, Michail Stamatakis. Engineering the Surface Architecture of Highly Dilute Alloys: An ab Initio Monte Carlo Approach. ACS Catalysis 2020, 10 (2) , 1224-1236. https://doi.org/10.1021/acscatal.9b04029
    54. Chun-Te Kuo, Yubing Lu, Libor Kovarik, Mark Engelhard, Ayman M. Karim. Structure Sensitivity of Acetylene Semi-Hydrogenation on Pt Single Atoms and Subnanometer Clusters. ACS Catalysis 2019, 9 (12) , 11030-11041. https://doi.org/10.1021/acscatal.9b02840
    55. Dipna A. Patel, Ryan T. Hannagan, Paul L. Kress, Alex C. Schilling, Volkan Çınar, E. Charles H. Sykes. Atomic-Scale Surface Structure and CO Tolerance of NiCu Single-Atom Alloys. The Journal of Physical Chemistry C 2019, 123 (46) , 28142-28147. https://doi.org/10.1021/acs.jpcc.9b07513
    56. Wenhui Zhong, Guozhen Zhang, Yachao Zhang, Chuanyi Jia, Tongtong Yang, Shentong Ji, Oleg V. Prezhdo, Jianyong Yuan, Yi Luo, Jun Jiang. Enhanced Activity of C2N-Supported Single Co Atom Catalyst by Single Atom Promoter. The Journal of Physical Chemistry Letters 2019, 10 (22) , 7009-7014. https://doi.org/10.1021/acs.jpclett.9b02906
    57. Mikkel Jørgensen, Henrik Grönbeck. Perspectives on Computational Catalysis for Metal Nanoparticles. ACS Catalysis 2019, 9 (10) , 8872-8881. https://doi.org/10.1021/acscatal.9b02228
    58. Phillip Christopher. Single-Atom Catalysts: Are All Sites Created Equal?. ACS Energy Letters 2019, 4 (9) , 2249-2250. https://doi.org/10.1021/acsenergylett.9b01820
    59. Jilei Liu, Matthew B. Uhlman, Matthew M. Montemore, Antonios Trimpalis, Georgios Giannakakis, Junjun Shan, Sufeng Cao, Ryan T. Hannagan, E. Charles H. Sykes, Maria Flytzani-Stephanopoulos. Integrated Catalysis-Surface Science-Theory Approach to Understand Selectivity in the Hydrogenation of 1-Hexyne to 1-Hexene on PdAu Single-Atom Alloy Catalysts. ACS Catalysis 2019, 9 (9) , 8757-8765. https://doi.org/10.1021/acscatal.9b00491
    60. Aditya Nandy, Jiazhou Zhu, Jon Paul Janet, Chenru Duan, Rachel B. Getman, Heather J. Kulik. Machine Learning Accelerates the Discovery of Design Rules and Exceptions in Stable Metal–Oxo Intermediate Formation. ACS Catalysis 2019, 9 (9) , 8243-8255. https://doi.org/10.1021/acscatal.9b02165
    61. M. Alexander Ardagh, Omar A. Abdelrahman, Paul J. Dauenhauer. Principles of Dynamic Heterogeneous Catalysis: Surface Resonance and Turnover Frequency Response. ACS Catalysis 2019, 9 (8) , 6929-6937. https://doi.org/10.1021/acscatal.9b01606
    62. Jin-Xun Liu, Danielle Richards, Nirala Singh, Bryan R. Goldsmith. Activity and Selectivity Trends in Electrocatalytic Nitrate Reduction on Transition Metals. ACS Catalysis 2019, 9 (8) , 7052-7064. https://doi.org/10.1021/acscatal.9b02179
    63. Tongtong Yang, Yan Huang, Li Yang, Xiyu Li, Xijun Wang, Guozhen Zhang, Yi Luo, Jun Jiang. Protecting Single Atom Catalysts with Graphene/Carbon-Nitride “Chainmail”. The Journal of Physical Chemistry Letters 2019, 10 (11) , 3129-3133. https://doi.org/10.1021/acs.jpclett.9b01336
    64. Mikkel Jørgensen, Henrik Grönbeck. Selective Acetylene Hydrogenation over Single-Atom Alloy Nanoparticles by Kinetic Monte Carlo. Journal of the American Chemical Society 2019, 141 (21) , 8541-8549. https://doi.org/10.1021/jacs.9b02132
    65. Konstantinos G. Papanikolaou, Matthew T. Darby, Michail Stamatakis. CO-Induced Aggregation and Segregation of Highly Dilute Alloys: A Density Functional Theory Study. The Journal of Physical Chemistry C 2019, 123 (14) , 9128-9138. https://doi.org/10.1021/acs.jpcc.9b00649
    66. Andrew S. Rosen, Justin M. Notestein, Randall Q. Snurr. Structure–Activity Relationships That Identify Metal–Organic Framework Catalysts for Methane Activation. ACS Catalysis 2019, 9 (4) , 3576-3587. https://doi.org/10.1021/acscatal.8b05178
    67. Georgios Giannakakis, Maria Flytzani-Stephanopoulos, E. Charles H. Sykes. Single-Atom Alloys as a Reductionist Approach to the Rational Design of Heterogeneous Catalysts. Accounts of Chemical Research 2019, 52 (1) , 237-247. https://doi.org/10.1021/acs.accounts.8b00490
    68. Zheng Chen, Zhangyun Liu, Xin Xu. Accurate descriptions of molecule-surface interactions in electrocatalytic CO2 reduction on the copper surfaces. Nature Communications 2023, 14 (1) https://doi.org/10.1038/s41467-023-36695-7
    69. Shuo Zhang, Jianghua Wu, Mengting Zheng, Xin Jin, Zihan Shen, Zhonghua Li, Yanjun Wang, Quan Wang, Xuebin Wang, Hui Wei, Jiangwei Zhang, Peng Wang, Shanqing Zhang, Liyan Yu, Lifeng Dong, Qingshan Zhu, Huigang Zhang, Jun Lu. Fe/Cu diatomic catalysts for electrochemical nitrate reduction to ammonia. Nature Communications 2023, 14 (1) https://doi.org/10.1038/s41467-023-39366-9
    70. Hideshi Ooka, Yoko Chiba, Ryuhei Nakamura. Thermodynamic principle to enhance enzymatic activity using the substrate affinity. Nature Communications 2023, 14 (1) https://doi.org/10.1038/s41467-023-40471-y
    71. Sara Alkhoori, Maryam Khaleel, Lourdes F. Vega, Kyriaki Polychronopoulou. Deoxygenation of vegetable oils and fatty acids: How can we steer the reaction selectivity towards diesel range hydrocarbons?. Journal of Industrial and Engineering Chemistry 2023, 127 , 36-61. https://doi.org/10.1016/j.jiec.2023.07.031
    72. Liang Junxi, Qi Bomiao, Duan Yu, Lu Mengmeng, Zhang Fupeng, Jia Weimin, Pang Shaofeng, Wang Yanbin, Su Qiong. Comparative insight into activation of methane by ScAl2O2− and Sc from a theoretical study. Computational and Theoretical Chemistry 2023, 1228 , 114237. https://doi.org/10.1016/j.comptc.2023.114237
    73. Giovanni Di Liberto, Gianfranco Pacchioni. Modeling Single‐Atom Catalysis. Advanced Materials 2023, 5 https://doi.org/10.1002/adma.202307150
    74. Dipika Rajendra Kanchan, Arghya Banerjee. Linear Scaling Relationships for Furan Hydrodeoxygenation over Transition Metal and Bimetallic Surfaces. ChemSusChem 2023, 16 (18) https://doi.org/10.1002/cssc.202300491
    75. Ilaria Barlocco, Giovanni Di Liberto, Gianfranco Pacchioni. Hydrogen complexes on single atom alloys: classical chemisorption versus coordination chemistry. Catalysis Science & Technology 2023, 13 (18) , 5301-5312. https://doi.org/10.1039/D3CY00609C
    76. Shuo Wang, Lei Li, Kwan San Hui, Duc Anh Dinh, Zhiyi Lu, Qiuju Zhang, Kwun Nam Hui. Non−noble single−atom alloy for electrocatalytic nitrate reduction using hierarchical high−throughput screening. Nano Energy 2023, 113 , 108543. https://doi.org/10.1016/j.nanoen.2023.108543
    77. Wenyu Zhou, Yuping Chen, Luxi Tan, Qing Tang, Chenyang Lu, Lichun Dong. Understanding the C  H activation of methane over single‐atom alloy catalysts by density functional theory calculations. AIChE Journal 2023, 69 (8) https://doi.org/10.1002/aic.18118
    78. Akbar Mahdavi-Shakib, Todd N. Whittaker, Tae Yong Yun, K. B. Sravan Kumar, Lauren C. Rich, Shengguang Wang, Robert M. Rioux, Lars C. Grabow, Bert D. Chandler. The role of surface hydroxyls in the entropy-driven adsorption and spillover of H2 on Au/TiO2 catalysts. Nature Catalysis 2023, 6 (8) , 710-719. https://doi.org/10.1038/s41929-023-00996-3
    79. Sarah M. Stratton, Shengjie Zhang, Matthew M. Montemore. Addressing complexity in catalyst design: From volcanos and scaling to more sophisticated design strategies. Surface Science Reports 2023, 78 (3) , 100597. https://doi.org/10.1016/j.surfrep.2023.100597
    80. Giovanni Di Liberto, Ilaria Barlocco, Livia Giordano, Sergio Tosoni, Gianfranco Pacchioni. Single-atom electrocatalysis from first principles: Current status and open challenges. Current Opinion in Electrochemistry 2023, 40 , 101343. https://doi.org/10.1016/j.coelec.2023.101343
    81. Yucheng Cao, Suya Chen, Shuowen Bo, Wenjun Fan, Jiangnan Li, Chunmei Jia, Zhen Zhou, Qinghua Liu, Lirong Zheng, Fuxiang Zhang. Single Atom Bi Decorated Copper Alloy Enables C−C Coupling for Electrocatalytic Reduction of CO 2 into C 2+ Products**. Angewandte Chemie International Edition 2023, 62 (30) https://doi.org/10.1002/anie.202303048
    82. Yucheng Cao, Suya Chen, Shuowen Bo, Wenjun Fan, Jiangnan Li, Chunmei Jia, Zhen Zhou, Qinghua Liu, Lirong Zheng, Fuxiang Zhang. Single Atom Bi Decorated Copper Alloy Enables C−C Coupling for Electrocatalytic Reduction of CO 2 into C 2+ Products**. Angewandte Chemie 2023, 135 (30) https://doi.org/10.1002/ange.202303048
    83. Anwin John, Anand Mohan Verma, M. Shaneeth, Ananth Govind Rajan. Discovering a Single‐Atom Catalyst for CO 2 Electroreduction to C 1 Hydrocarbons: Thermodynamics and Kinetics on Aluminum‐Doped Copper. ChemCatChem 2023, 119 https://doi.org/10.1002/cctc.202300188
    84. Ugochukwu Nwosu, Samira Siahrostami. Copper-based metal–organic frameworks for CO 2 reduction: selectivity trends, design paradigms, and perspectives. Catalysis Science & Technology 2023, 13 (13) , 3740-3761. https://doi.org/10.1039/D3CY00408B
    85. Ajin Rajan, Anoop P. Pushkar, Balaji C. Dharmalingam, Jithin John Varghese. Iterative multiscale and multi-physics computations for operando catalyst nanostructure elucidation and kinetic modeling. iScience 2023, 26 (7) , 107029. https://doi.org/10.1016/j.isci.2023.107029
    86. Gabriel P. Costa, Alexandre B. Gaspar, Fabio B. Passos. Carbon deposition and catalytic performance evaluation of supported NiCu single atom alloy in the dry reforming of methane. International Journal of Hydrogen Energy 2023, 39 https://doi.org/10.1016/j.ijhydene.2023.07.143
    87. Yiming Zhu, Jingyao Wang, Jiwei Ma. Recent Progress on Non‐Carbon‐Supported Single‐Atom Catalysts for Electrochemical Conversion of Green Energy. Small Science 2023, 3 (6) https://doi.org/10.1002/smsc.202300010
    88. David Santos-Carballal, Nora H. de Leeuw. Single-atom catalysis for carbon dioxide dissociation using greigite-supported M1/Fe3S4(111) (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) under electrostatic fields. Journal of Catalysis 2023, 10 https://doi.org/10.1016/j.jcat.2023.05.018
    89. David Vázquez-Parga, Anabel Jurado, Alberto Roldan, Francesc Viñes. A computational map of the probe CO molecule adsorption and dissociation on transition metal low Miller indices surfaces. Applied Surface Science 2023, 618 , 156581. https://doi.org/10.1016/j.apsusc.2023.156581
    90. Jian Chen, Yantong Zhang, Zihan Zhang, Dongyu Hou, Fengning Bai, Ying Han, Chengxu Zhang, Yingjie Zhang, Jue Hu. Metal–support interactions for heterogeneous catalysis: mechanisms, characterization techniques and applications. Journal of Materials Chemistry A 2023, 11 (16) , 8540-8572. https://doi.org/10.1039/D2TA10036C
    91. Leilei Wang, Hengwei Wang, Junling Lu. Local chemical environment effect in single-atom catalysis. Chem Catalysis 2023, 3 (4) , 100492. https://doi.org/10.1016/j.checat.2022.100492
    92. Shuai Yang, Zhihao Si, Guozhen Li, Peng Zhan, Chang Liu, Lu Lu, Buxing Han, Haijiao Xie, Peiyong Qin. Single Cobalt Atoms Immobilized on Palladium‐Based Nanosheets as 2D Single‐Atom Alloy for Efficient Hydrogen Evolution Reaction. Small 2023, 19 (15) https://doi.org/10.1002/smll.202207651
    93. Patricia G. Belelli, Ana C. Rossi-Fernández, Ricardo M. Ferullo. CO2 dissociation and hydrogenation on pure and Ni-doped Fe(1 1 1). A DFT theoretical approach. Applied Surface Science 2023, 617 , 156569. https://doi.org/10.1016/j.apsusc.2023.156569
    94. Andrew S. Rosen, Sudarshan Vijay, Kristin A. Persson. Free-atom-like d states beyond the dilute limit of single-atom alloys. Chemical Science 2023, 14 (6) , 1503-1511. https://doi.org/10.1039/D2SC05772G
    95. Yumin Da, Rui Jiang, Zhangliu Tian, Xiaopeng Han, Wei Chen, Wenbin Hu. The applications of single‐atom alloys in electrocatalysis: Progress and challenges. SmartMat 2023, 4 (1) https://doi.org/10.1002/smm2.1136
    96. Qiuying Du, Lulu Huang, Jiaqi Fu, Yongjun Cao, Xiaopeng Xing, Jijun Zhao. Single atom alloy clusters Ag n −1X− (X = Cu, Au; n = 7–20) reacting with O2: Symmetry-adapted orbital model. The Journal of Chemical Physics 2023, 158 (1) https://doi.org/10.1063/5.0124095
    97. Tolga Han Ulucan, Sneha A Akhade, Ajith Ambalakatte, Tom Autrey, Alasdair Cairns, Ping Chen, Young Whan Cho, Fausto Gallucci, Wenbo Gao, Jakob B Grinderslev, Katarzyna Grubel, Torben R Jensen, Petra E de Jongh, Jotheeswari Kothandaraman, Krystina E Lamb, Young-Su Lee, Camel Makhloufi, Peter Ngene, Pierre Olivier, Colin J Webb, Berenger Wegman, Brandon C Wood, Claudia Weidenthaler. Hydrogen storage in liquid hydrogen carriers: recent activities and new trends. Progress in Energy 2023, 5 (1) , 012004. https://doi.org/10.1088/2516-1083/acac5c
    98. Ravi Ranjan, Michael Trenary. Reflection Absorption Infrared Spectroscopy. 2023, 53-73. https://doi.org/10.1007/978-3-031-07125-6_3
    99. Gbolade O. Kayode, Avery F. Hill, Matthew M. Montemore. Bayesian optimization of single-atom alloys and other bimetallics: efficient screening for alkane transformations, CO 2 reduction, and hydrogen evolution. Journal of Materials Chemistry A 2023, 120 https://doi.org/10.1039/D3TA02830E
    100. Emma-Rose Newmeyer, Jamie D. North, Dayne F. Swearer. Hot carrier photochemistry on metal nanoparticles. Journal of Applied Physics 2022, 132 (23) https://doi.org/10.1063/5.0123892
    Load all citations
    Download PDF

    Pair your accounts.

    Export articles to Mendeley

    Get article recommendations from ACS based on references in your Mendeley library.

    Pair your accounts.

    Export articles to Mendeley

    Get article recommendations from ACS based on references in your Mendeley library.

    You’ve supercharged your research process with ACS and Mendeley!

    STEP 1:
    Click to create an ACS ID

    Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

    Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

    Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

    MENDELEY PAIRING EXPIRED
    Your Mendeley pairing has expired. Please reconnect