メタン活性化を目指したインフォマティクス

Translated title of the contribution: Catalyst Informatics on Methane Activation on Various Metal Alloys

蒲池 高志, 斎藤 雅史, 辻 雄太, 吉澤 一成

Research output: Contribution to journalArticle

Abstract

<p>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.</p>
Original languageJapanese
Pages (from-to)147-148
Number of pages2
JournalJournal of Computer Chemistry, Japan
Volume16
Issue number5
DOIs
Publication statusPublished - 2017

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Methane
Screening
Metals
Chemical activation
Catalysts
Binary alloys
Density functional theory
Activation energy
Hot Temperature

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メタン活性化を目指したインフォマティクス. / 蒲池高志; 斎藤雅史; 辻雄太; 吉澤一成.

In: Journal of Computer Chemistry, Japan, Vol. 16, No. 5, 2017, p. 147-148.

Research output: Contribution to journalArticle

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abstract = "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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AU - 吉澤, 一成

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