Revealing the correlation between adsorption energy and activation energy to predict the catalytic activity of metal oxides for HMX using DFT-Reference-Cited by-同舟云学术

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Revealing the correlation between adsorption energy and activation energy to predict the catalytic activity of metal oxides for HMX using DFT

Published:2024-01 Issue: Volume:31 Page:262-270
ISSN:2214-9147
Container-title:Defence Technology
language:en
Short-container-title:Defence Technology

Author:

Yang Xiurong,Zhang Chi,Jin Wujing,Guo Zhaoqi,Gao Hongxu,Niu Shiyao,Zhao Fengqi,Liu Bo,Ma Haixia

Funder

National Natural Science Foundation of China

Shaanxi Key Science and Technology Innovation Team Project

Publisher

Elsevier BV

Subject

Metals and Alloys,Mechanical Engineering,Ceramics and Composites,Computational Mechanics

Reference41 articles.

1. Computational investigation of adsorption of 2,4,6-trinitrotoluene on (0001) surface of (4 × 4) α-alumina;Shukla;J Phys Chem C,2013

2. Dissociative adsorption of 5-Nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO) on aluminum-terminated (0001) surface of α-alumina as predicted from plane-wave density functional theory;Shukla;J Phys Chem C,2013

3. Understanding the fate of insensitive munitions compounds: computational study on adsorption of nitroguanidine (NQ) and 1,1-Diamino-2,2-dinitroethylene (FOX7) on pristine and Al-hydroxylated α-alumina surfaces;Shukla;J Phys Chem C,2017

4. Decomposition mechanism of dihydroxylammonium 5,5'-bis(tetrazole)-1,1'-diolate on Al(111) surface by periodic DFT calculation;Zhao;J Serb Chem Soc,2020

5. Adsorption and decomposition mechanism of hexogen (RDX) on Al(111) surface by periodic DFT calculations;Ye;J Mol Model,2013

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