eprintid: 10085630
rev_number: 27
eprint_status: archive
userid: 608
dir: disk0/10/08/56/30
datestamp: 2019-11-12 15:40:39
lastmod: 2021-09-25 23:32:26
status_changed: 2019-11-12 15:40:39
type: article
metadata_visibility: show
creators_name: Feng, M
creators_name: Li, H
creators_name: Mao, Q
creators_name: Luo, KH
creators_name: Hellier, P
title: Fundamental Study on Mechanisms of Thermal Decomposition and Oxidation of Aluminum Hydride
ispublished: pub
divisions: UCL
divisions: B04
divisions: C05
divisions: F43
divisions: F45
note: This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions.
abstract: Aluminum hydride (AlH3) has great potential for a variety of propulsion and energy-storage applications. In this study, the ReaxFF reactive force field molecular dynamics simulation is employed to investigate the fundamental reaction mechanisms of thermal decomposition and oxidation of AlH3. The effects of an oxide layer and/or defect are examined, and the detailed process and mechanism of H2 and H2O formation are illustrated. With the presence of an oxide layer, H2 production of core–shell AlH3 during the thermal decomposition is slower than that of bare AlH3. As far as oxidation is concerned, any defect enhances the initiation of core–shell AlH3 oxidation and accelerates the oxidation at the early stage of the reaction. Additionally, the presence of O2 promotes the production of OH. Both thermal decomposition and oxidation of core–shell AlH3 show significant H2O production, and H2O is preferentially formed compared with H2 at the beginning of the reaction. The results reveal that the structural evolution of core–shell AlH3 during the thermal decomposition and oxidation proceeds in three distinctive stages, respectively. It is found that during the oxidation, dehydrogenation and oxidation proceed simultaneously although the oxidation rate is limited during the dehydrogenation period.
date: 2019-10-10
date_type: published
publisher: AMER CHEMICAL SOC
official_url: https://doi.org/10.1021/acs.jpcc.9b07118
oa_status: green
full_text_type: other
language: eng
primo: open
primo_central: open_green
verified: verified_manual
elements_id: 1696270
doi: 10.1021/acs.jpcc.9b07118
lyricists_name: Feng, Muye
lyricists_name: Hellier, Paul
lyricists_name: Luo, Kai
lyricists_id: FENGA27
lyricists_id: PRHEL99
lyricists_id: KLUOX54
actors_name: Allington-Smith, Dominic
actors_id: DAALL44
actors_role: owner
full_text_status: public
publication: The Journal of Physical Chemistry C
volume: 123
number: 40
pagerange: 24436-24445
pages: 10
citation:        Feng, M;    Li, H;    Mao, Q;    Luo, KH;    Hellier, P;      (2019)    Fundamental Study on Mechanisms of Thermal Decomposition and Oxidation of Aluminum Hydride.                   The Journal of Physical Chemistry C , 123  (40)   pp. 24436-24445.    10.1021/acs.jpcc.9b07118 <https://doi.org/10.1021/acs.jpcc.9b07118>.       Green open access   
 
document_url: https://discovery.ucl.ac.uk/id/eprint/10085630/7/Luo%202019%20JPCC%20AIH3%20Manuscript.pdf