Understanding the Dehydrogenation Pathways of Ammonium Octahydrotriborate (NH 4 B 3 H 8 ) by Molecular Dynamics Simulations with the Reactive Force Field (ReaxFF)-Reference-Cited by-同舟云学术

Understanding the Dehydrogenation Pathways of Ammonium Octahydrotriborate (NH 4 B 3 H 8 ) by Molecular Dynamics Simulations with the Reactive Force Field (ReaxFF)

Published:2020-09-04 Issue:10 Volume:3 Page:2000139
ISSN:2513-0390
Container-title:Advanced Theory and Simulations
language:en
Short-container-title:Adv. Theory Simul.

Author:

Gao Peng¹^ORCID,Zhang Jie²³

Affiliation:

1. School of Chemistry and Molecular Bioscience University of Wollongong Wollongong NSW 2500 Australia

2. Centre of Chemistry and Chemical Biology Guangzhou Regenerative Medicine and Health‐Guangdong Laboratory Guangzhou 53000 China

3. School of Chemical Engineering East China University of Science and Technology Shanghai 200237 China

Publisher

Wiley

Subject

Multidisciplinary,Modelling and Simulation,Numerical Analysis,Statistics and Probability

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/adts.202000139

Reference32 articles.

1. Boron–nitrogen–hydrogen (BNH) compounds: recent developments in hydrogen storage, applications in hydrogenation and catalysis, and new syntheses

2. Hydrogen storage methods

3. Materials for hydrogen storage

4. ReaxFF Reactive Force Field Development and Applications for Molecular Dynamics Simulations of Ammonia Borane Dehydrogenation and Combustion

5. Molecular Mechanism for H2 Release from BH3NH3, Including the Catalytic Role of the Lewis Acid BH3

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