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

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

Traditional selection of combustion catalysis is time-consuming and labor-intensive. Theoretical calculation is expected to resolve this problem. The adsorption energy of HMX and O atoms on 13 metal oxides was calculated using DMol3, since HMX and O are key substances in decomposition process. And t...

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Bibliographic Details
Main Authors: Xiurong Yang, Chi Zhang, Wujing Jin, Zhaoqi Guo, Hongxu Gao, Shiyao Niu, Fengqi Zhao, Bo Liu, Haixia Ma
Format: Article
Language:English
Published: KeAi Communications Co., Ltd. 2024-01-01
Series:Defence Technology
Subjects:
Density functional theory
HMX
Metal oxides
Adsorption energy
Activation energy
Online Access:http://www.sciencedirect.com/science/article/pii/S2214914723000545

Internet

http://www.sciencedirect.com/science/article/pii/S2214914723000545

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