Exploration of the Dehydrogenation Pathways of Ammonia Diborane and Diammoniate of Diborane by Molecular Dynamics Simulations Using Reactive Force FieldsClick to copy article linkArticle link copied!
- Peng GaoPeng GaoSchool of Chemistry and Molecular Bioscience, University of Wollongong, Wollongong, NSW 2500, AustraliaMolecular Horizons, University of Wollongong, Wollongong, NSW 2500, AustraliaCentre of Chemistry and Chemical Biology, Guangzhou Regenerative Medicine and Health—Guangdong Laboratory, Science Park, Guangzhou 510530, ChinaMore by Peng Gao
- Zhenguo HuangZhenguo HuangSchool of Civil and Environmental Engineering, University of Technology Sydney, Sydney, NSW 2007, AustraliaMore by Zhenguo Huang
- Haibo Yu*Haibo Yu*E-mail: [email protected]. Phone: +61 (2) 4221 4235. Fax: +61 (2) 4221 4287.School of Chemistry and Molecular Bioscience, University of Wollongong, Wollongong, NSW 2500, AustraliaMolecular Horizons, University of Wollongong, Wollongong, NSW 2500, AustraliaIllawarra Health and Medical Research Institute, Wollongong, NSW 2522, AustraliaMore by Haibo Yu
Abstract
Ammonium aminodiboranate (AADB) and diammoniate of diborane (DADB) are two isomers of ammonia borane (AB), which have been intensively studied for hydrogen storage. Their high hydrogen contents give them the high potential to serve as hydrogen storage materials. To explore their dehydrogenation pathways, molecular dynamics (MD) simulations with a reactive force field (ReaxFF) were applied. Temperature ramping simulations of their thermolysis were carried out. For AADB, at low temperatures, its hydrogen release can be realized mainly via intermolecular dehydrogenations. As the temperature of the simulated system increases, the formations of B–N bonds begin to occur. In the case of DADB, we found that this molecule could release hydrogen at a lower temperature with the cleavage of the B–N bond. The compositional analysis of the simulated systems was also conducted to monitor the potential intermediates along their dehydrogenation pathways. Our current work provides a detailed picture of the initial dehydrogenation steps of AADB and DADB and highlights the difference in their respective dehydrogenation processes.
Cited By
This article is cited by 19 publications.
- Xihao Chen, Liang Zhang, Huaijie Jia, Peng Gao. Computational Investigation of a Reversible Energy Storage Medium in g-B5N3 Decorated by Lithium. Langmuir 2024, 40
(22)
, 11582-11589. https://doi.org/10.1021/acs.langmuir.4c00779
- Yanping Li, Dazhou Yan, Tao Yang, Guosheng Wen, Xin Yao. Revealing the Chemical Reaction Properties of a SiHCl3 Pyrolysis System by the ReaxFF Molecular Dynamics Method. ACS Omega 2022, 7
(5)
, 3900-3916. https://doi.org/10.1021/acsomega.1c03998
- Prithwish Biswas, Pankaj Ghildiyal, Hyuna Kwon, Haiyang Wang, Zaira Alibay, Feiyu Xu, Yujie Wang, Bryan M. Wong, Michael R. Zachariah. Rerouting Pathways of Solid-State Ammonia Borane Energy Release. The Journal of Physical Chemistry C 2022, 126
(1)
, 48-57. https://doi.org/10.1021/acs.jpcc.1c08985
- Xihao Chen, Che Zhang, Zonghang Liu, Jiwen Li, Donglin Guo, Liang Zhang, Jiang Cheng, Longxin Zhang, Guangzhao Wang, Peng Gao. First-principles investigation of high reversible energy storage medium in Li-decorated net-Y. Journal of Energy Storage 2024, 103 , 114445. https://doi.org/10.1016/j.est.2024.114445
- Yin Yu, Jun Jiang, Cai‐Chao Ye, Xue‐Hai Ju. Enhancing Burning Rate of Ammonium Nitrate by Ammonia Borane: Mechanism from Reactive Molecular Dynamics Simulation. Chemistry – An Asian Journal 2024, 455 https://doi.org/10.1002/asia.202400763
- Xihao Chen, Zonghang Liu, Jiang Cheng, Jiwen Li, Donglin Guo, Liang Zhang, Xianghong Niu, Ning Wang, Guangzhao Wang, Peng Gao. First-principles study of Li-doped planar g-C3N5 as reversible H2 storage material. Frontiers in Chemistry 2023, 11 https://doi.org/10.3389/fchem.2023.1301690
- Jiao Li, Jun Lin, Qingyuan Ma, Hanxiao Luan, Lihua Zhu, Ruqing Bai, Guiwei Dong, Diangang Wang, Yanjin Guan, Xiaocui Zhang. Molecular Dynamics Simulation of the Incident Energy Effect on the Properties of TiN Films. Coatings 2023, 13
(4)
, 794. https://doi.org/10.3390/coatings13040794
- Peng Gao, Zonghang Liu, Jiefeng Diao, Jiaao Wang, Jiwen Li, Yuebin Tan, Guangtong Hai, Graeme Henkelman. Calculated Outstanding Energy-Storage Media by Aluminum-Decorated Carbon Nitride (g-C3N4): Elucidating the Synergistic Effects of Electronic Structure Tuning and Localized Electron Redistribution. Crystals 2023, 13
(4)
, 655. https://doi.org/10.3390/cryst13040655
- Xilong Dou, Peng Gao, Gang Jiang, Ji-wen Li, Xiaogang Tong, Yuebin Tan. Enhanced reversible hydrogen storage performance of Mg-decorated g-C2N: First principles calculations. Computational Materials Science 2023, 220 , 112046. https://doi.org/10.1016/j.commatsci.2023.112046
- Peng Gao, Xihao Chen, Jiwen Li, Yue Wang, Ya Liao, Shichang Liao, Guangyu Zhu, Yuebin Tan, Fuqiang Zhai. Computational Evaluation of Al-Decorated g-CN Nanostructures as High-Performance Hydrogen-Storage Media. Nanomaterials 2022, 12
(15)
, 2580. https://doi.org/10.3390/nano12152580
- Jinghui Wang, Baozhong Zhu, Yunlan Sun. Microscopic mechanism of α-rhombic crystal boron nanocluster oxidation in oxygen. Fuel 2022, 310 , 122448. https://doi.org/10.1016/j.fuel.2021.122448
- Peng Gao, Zonghang Liu, Fuchun Zhang. Computational Evaluation of Li-doped g-C2N Monolayer as Advanced Hydrogen Storage Media. International Journal of Hydrogen Energy 2022, 47
(6)
, 3625-3632. https://doi.org/10.1016/j.ijhydene.2021.11.003
- Xihao Chen, Ji-wen Li, Xilong Dou, Peng Gao. Computational evaluation of Mg-decorated g-CN as clean energy gas storage media. International Journal of Hydrogen Energy 2021, 46
(71)
, 35130-35136. https://doi.org/10.1016/j.ijhydene.2021.08.071
- Pingan Liu, Penghua Sui, Naimeng Song. Adsorption behaviors of ethylenediamine on α-phase boron nanoparticle surfaces: first-principle calculation and MD simulation. Journal of Nanoparticle Research 2021, 23
(7)
https://doi.org/10.1007/s11051-021-05282-6
- Peng Gao, Ji-wen Li, Guangzhao Wang. Computational evaluation of superalkali-decorated graphene nanoribbon as advanced hydrogen storage materials. International Journal of Hydrogen Energy 2021, 46
(48)
, 24510-24516. https://doi.org/10.1016/j.ijhydene.2021.05.023
- Peng Gao, Ji-wen Li, Jie Zhang, Guangzhao Wang. Computational exploration of magnesium-decorated carbon nitride (g-C3N4) monolayer as advanced energy storage materials. International Journal of Hydrogen Energy 2021, 46
(42)
, 21739-21747. https://doi.org/10.1016/j.ijhydene.2021.04.049
- Umit B. Demirci. Mechanistic insights into the thermal decomposition of ammonia borane, a material studied for chemical hydrogen storage. Inorganic Chemistry Frontiers 2021, 8
(7)
, 1900-1930. https://doi.org/10.1039/D0QI01366H
- Peng Gao, Jie Zhang. Understanding the Intra‐Molecular Proton Transfer of Octahydrotriborate and Exploring the Dehydrogenation Pathways of NH
4
B
3
H
8
by DFT Calculations. Advanced Theory and Simulations 2021, 4
(3)
https://doi.org/10.1002/adts.202000287
- Peng Gao, Jie Zhang. Understanding the Dehydrogenation Pathways of Ammonium Octahydrotriborate (NH
4
B
3
H
8
) by Molecular Dynamics Simulations with the Reactive Force Field (ReaxFF). Advanced Theory and Simulations 2020, 3
(10)
https://doi.org/10.1002/adts.202000139
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.