文献类型：期刊文献

英文题名：Understanding the Dehydrogenation Pathways of Ammonium Octahydrotriborate (NH4B3H8) by Molecular Dynamics Simulations with the Reactive Force Field (ReaxFF)

作者：Gao, Peng[2];Zhang, Jie[1,3]

机构：[1]Ctr Chem & Chem Biol, Guangzhou Regenerat Med & Hlth Guangdong Lab, Guangzhou 53000, Peoples R China;[2]Univ Wollongong, Sch Chem & Mol Biosci, Wollongong, NSW 2500, Australia;[3]East China Univ Sci & Technol, Sch Chem Engn, Shanghai 200237, Peoples R China

年份：2020

卷号：3

期号：10

外文期刊名：ADVANCED THEORY AND SIMULATIONS

收录：;EI(收录号：20203609143317);WOS:【SCI-EXPANDED(收录号:WOS:000568452900001)】；

基金：The authors would like to thank the Australian Government for providing P.G. an Australian International Postgraduate Award scholarship to support his Ph.D. study. The authors also thank the NCI National Facility systems supported by the Australian Government (Project id: v15) for providing some computational resource for this project.

语种：英文

外文关键词：dehydrogenation; DFT; molecular dynamics; octahydrotriborate; ReaxFF

摘要：Ammonium octahydrotriborate (NH4B3H8) is a potential candidate for hydrogen storage, due to its chemical stability and high hydrogen content. To systematically investigate its initial decomposition and dehydrogenation pathways, molecular dynamics simulations with a reactive force field are conducted. Both temperature ramping and the canonical ensemble simulations are carried out. A compositional analysis for the simulated systems is also applied to monitor the possible intermediate products during its decomposition and dehydrogenation processes. At around 1000 K, the molecular hydrogen is released via inter-molecular interaction between B-H delta-and N-H delta+. It is also noticed that the formed NH(3)and BH(3)can react to generate B-N bonds; as the temperature further increases, the isomers with a skeleton of B-N-B are observed, and the corresponding dehydrogenation is also increased. The present work provides detailed pictures of the decomposition and dehydrogenation pathways for NH4B3H8.