期刊
JOURNAL OF COMPUTER CHEMISTRY-JAPAN
卷 16, 期 5, 页码 147-148出版社
SOC COMPUTER CHEMISTRY, JAPAN
DOI: 10.2477/jccj.2017-0058
关键词
-
资金
- Grants-in-Aid for Scientific Research [15K05431] Funding Source: KAKEN
We investigated the C-H bond cleavage of methane on various binary alloys using periodic density functional theory (DFT) calculations for catalyst screening. Cohesive energy, which strongly correlates with activation energy and heat of reaction for the C-H bond cleavage, was computed for 337 alloys in AFLOW database to enable rapid screening.
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