Direct Pathway for Water–Gas Shift Reaction in Gas Phase
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- Yu Harabuchi
- Department of Chemistry, Faculty of Science, Hokkaido University
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- Satoshi Maeda
- Department of Chemistry, Faculty of Science, Hokkaido University
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- Tetsuya Taketsugu
- Department of Chemistry, Faculty of Science, Hokkaido University
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- Koichi Ohno
- Department of Chemistry, Graduate School of Science, Tohoku University
Abstract
<jats:title>Abstract</jats:title> <jats:p>A direct reaction pathway for water–gas shift reaction (WGSR) in gas phase, H2O + CO → H2 + CO2, was discovered by using anharmonic downward distortion following method. The direct WGSR is accompanied by a roaming-like mechanism. To examine the initial conditions of the direct WGSR, we carried out ab initio molecular dynamics simulations and showed that cooperative excitations of OH-stretching vibrational modes and the orientational control of reactants are required for the direct WGSR.</jats:p>
Journal
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- Chemistry Letters
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Chemistry Letters 43 (2), 193-195, 2013-11-12
Oxford University Press (OUP)
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Keywords
Details
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- CRID
- 1360002219105462912
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- NII Article ID
- 130004867980
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- ISSN
- 13480715
- 03667022
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- Data Source
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- Crossref
- CiNii Articles
- KAKEN