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Title: Dependency of solvation effects on metal identity in surface reactions

Abstract

Abstract Solvent interactions with adsorbed moieties involved in surface reactions are often believed to be similar for different metal surfaces. However, solvents alter the electronic structures of surface atoms, which in turn affects their interaction with adsorbed moieties. To reveal the importance of metal identity on aqueous solvent effects in heterogeneous catalysis, we studied solvent effects on the activation free energies of the O–H and C–H bond cleavages of ethylene glycol over the (111) facet of six transition metals (Ni, Pd, Pt, Cu, Ag, Au) using an explicit solvation approach based on a hybrid quantum mechanical/molecular mechanical (QM/MM) description of the potential energy surface. A significant metal dependence on aqueous solvation effects was observed that suggests solvation effects must be studied in detail for every reaction system. The main reason for this dependence could be traced back to a different amount of charge-transfer between the adsorbed moieties and metals in the reactant and transition states for the different metal surfaces.

Authors:
; ; ; ORCiD logo
Publication Date:
Research Org.:
Univ. of South Carolina, Columbia, SC (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1734961
Alternate Identifier(s):
OSTI ID: 1850989
Grant/Contract Number:  
SC0007167
Resource Type:
Published Article
Journal Name:
Communications Chemistry
Additional Journal Information:
Journal Name: Communications Chemistry Journal Volume: 3 Journal Issue: 1; Journal ID: ISSN 2399-3669
Publisher:
Nature Publishing Group
Country of Publication:
United Kingdom
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Chemistry; biofuels; computational chemistry; heterogeneous catalysis

Citation Formats

Zare, Mehdi, Saleheen, Mohammad, Kundu, Subrata Kumar, and Heyden, Andreas. Dependency of solvation effects on metal identity in surface reactions. United Kingdom: N. p., 2020. Web. doi:10.1038/s42004-020-00428-4.
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Zare, Mehdi, Saleheen, Mohammad, Kundu, Subrata Kumar, & Heyden, Andreas. Dependency of solvation effects on metal identity in surface reactions. United Kingdom. https://doi.org/10.1038/s42004-020-00428-4
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Zare, Mehdi, Saleheen, Mohammad, Kundu, Subrata Kumar, and Heyden, Andreas. Thu . "Dependency of solvation effects on metal identity in surface reactions". United Kingdom. https://doi.org/10.1038/s42004-020-00428-4.
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@article{osti_1734961,
title = {Dependency of solvation effects on metal identity in surface reactions},
author = {Zare, Mehdi and Saleheen, Mohammad and Kundu, Subrata Kumar and Heyden, Andreas},
abstractNote = {Abstract Solvent interactions with adsorbed moieties involved in surface reactions are often believed to be similar for different metal surfaces. However, solvents alter the electronic structures of surface atoms, which in turn affects their interaction with adsorbed moieties. To reveal the importance of metal identity on aqueous solvent effects in heterogeneous catalysis, we studied solvent effects on the activation free energies of the O–H and C–H bond cleavages of ethylene glycol over the (111) facet of six transition metals (Ni, Pd, Pt, Cu, Ag, Au) using an explicit solvation approach based on a hybrid quantum mechanical/molecular mechanical (QM/MM) description of the potential energy surface. A significant metal dependence on aqueous solvation effects was observed that suggests solvation effects must be studied in detail for every reaction system. The main reason for this dependence could be traced back to a different amount of charge-transfer between the adsorbed moieties and metals in the reactant and transition states for the different metal surfaces.},
doi = {10.1038/s42004-020-00428-4},
journal = {Communications Chemistry},
number = 1,
volume = 3,
place = {United Kingdom},
year = {Thu Dec 10 00:00:00 EST 2020},
month = {Thu Dec 10 00:00:00 EST 2020}
}
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