Theoretical Study of Interaction between Hydrogen and Small Pt–Sn Intermetallic Clusters Full article
Journal |
Kinetics and Catalysis
ISSN: 0023-1584 , E-ISSN: 1608-3210 |
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Output data | Year: 2018, Volume: 59, Number: 4, Pages: 405-417 Pages count : 13 DOI: 10.1134/s002315841804016x | ||||||
Tags | platinum–tin catalysts, intermetallic clusters, hydrogen spillover, density functional theory | ||||||
Authors |
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Affiliations |
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Funding (1)
1 | Federal Agency for Scientific Organizations |
Abstract:
Small clusters, which simulate the active sites of Pt–Sn intermetallics exhibiting a high level of activity and selectivity in the deoxygenation reaction of esters without the loss of carbon mass to form C1, C2, and carbon oxides, are constructed and studied with the density functional theory. Molecular adsorption of hydrogen, dissociation of hydrogen molecules at Pt sites, and transition of adsorbed hydrogen atoms from Pt to Sn are considered. The introduction of Sn significantly decreases the affinity of platinum to hydrogen, so that the transition of H atoms to Sn atoms is facilitated with the increase in the amount of Sn. A comparison of the activation energies for such a transition with those of the possible association of hydrogen atoms on tin and the molecular desorption of H2 showed that the hydrogen spillover in the Pt–Sn intermetallics should not lead to a significant accumulation of hydrogen on tin. In other words, in contrast to Pt atoms, Sn atoms probably cannot serve as active sites of hydrogen adsorption in the deoxygenation reaction.
Cite:
Zavelev D.E.
, Zhidomirov G.M.
, Tsodikov M.V.
Theoretical Study of Interaction between Hydrogen and Small Pt–Sn Intermetallic Clusters
Kinetics and Catalysis. 2018. V.59. N4. P.405-417. DOI: 10.1134/s002315841804016x WOS Scopus РИНЦ
Theoretical Study of Interaction between Hydrogen and Small Pt–Sn Intermetallic Clusters
Kinetics and Catalysis. 2018. V.59. N4. P.405-417. DOI: 10.1134/s002315841804016x WOS Scopus РИНЦ
Original:
Завелев Д.Е.
, Жидомиров Г.М.
, Цодиков М.В.
Теоретическое изучение взаимодействия водорода с малыми кластерами интерметаллидов Pt–Sn
Кинетика и катализ. 2018. Т.59. №4. С.404-416. DOI: 10.1134/S0453881118040160 РИНЦ
Теоретическое изучение взаимодействия водорода с малыми кластерами интерметаллидов Pt–Sn
Кинетика и катализ. 2018. Т.59. №4. С.404-416. DOI: 10.1134/S0453881118040160 РИНЦ
Dates:
Submitted: | Oct 18, 2017 |
Published print: | Jul 1, 2018 |
Published online: | Aug 4, 2018 |
Identifiers:
Web of science | WOS:000440802700002 |
Scopus | 2-s2.0-85051174829 |
Elibrary | 35719155 |
Chemical Abstracts | 2018:1445904 |
OpenAlex | W2885552859 |