First-Principles Investigation of NaMgH3 Hydrogenating Properties Affected by Catalyst

DOI

10.2991/msota-16.2016.83How to use a DOI?

Keywords

component; first-principles; hydrogen absorption; F-doped

Abstract

We reported density functional studies of the structure and thermodynamics of NaMgH3 in the cubic perovskite structure as well as corresponding fluorides. Analyses of the calculation results in terms of formation enthalpies, substitution enthalpies, reaction enthalpies showed that partial H were replaced with halogen in catalyst which improved thermodynamic properties, facilitate dehydrogenation of hydrides. The obtained calculation results suggested that halide-doped in NaMgH3 may result in a favorable thermodynamics modification, and accordingly result in a favorable modification for onboard hydrogen storage application.

Copyright

© 2017, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

Download article (PDF)

TY  - CONF
AU  - Xuelian Niu
AU  - Zhongqi Luan
AU  - Dan Zhou
AU  - Guijuan Yang
PY  - 2016/12
DA  - 2016/12
TI  - First-Principles Investigation of NaMgH3 Hydrogenating Properties Affected by Catalyst
BT  - Proceedings of 2016 International Conference on Modeling, Simulation and Optimization Technologies and Applications (MSOTA2016)
PB  - Atlantis Press
SP  - 380
EP  - 383
SN  - 2352-538X
UR  - https://doi.org/10.2991/msota-16.2016.83
DO  - 10.2991/msota-16.2016.83
ID  - Niu2016/12
ER  -