Density functional theory study of thermodynamic and kinetic isotope effects of H2/D2 dissociative adsorption on transition metals
Abstract
We studied here the thermodynamic isotope effects (TIEs) and kinetic isotope effects (KIEs) for H2/D2 dissociative adsorption using periodic, density functional theory (DFT)-based calculations. We examined the TIEs on the close-packed, open, and stepped surfaces, of twelve transition metals (Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Re, Ir, Pt, and Au), and the KIEs on the surfaces of three noble metals (Cu, Ag, and Au). Both TIEs and KIEs were evaluated at 1/9 ML coverage. We find distinct TIEs on different adsorption sites, indicating that TIEs could be used in conjunction with binding energies to determine the dominant adsorption sites for hydrogen. Additionally, we find that while H2 dissociative adsorption may traditionally be considered structure insensitive in terms of reaction rates, it can exhibit structure sensitivity in terms of its KIEs. Complementarily to TIEs, KIEs might therefore be useful for identifying active sites for H2 dissociative adsorption on the three noble metal transition metal catalysts studied.
- Authors:
-
[1];
[1]
- Univ. of Wisconsin, Madison, WI (United States). Dept. of Chemical and Biological Engineering
- Publication Date:
- Research Org.:
- Univ. of Wisconsin, Madison, WI (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Biological and Environmental Research (BER)
- OSTI Identifier:
- 1494809
- Alternate Identifier(s):
- OSTI ID: 1454279
- Grant/Contract Number:
- FG02-05ER15731; AC02-06CH11357; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Catalysis Science and Technology
- Additional Journal Information:
- Journal Volume: 8; Journal Issue: 13; Journal ID: ISSN 2044-4753
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Bai, Yunhai, Chen, Benjamin W. J., Peng, Guowen, and Mavrikakis, Manos. Density functional theory study of thermodynamic and kinetic isotope effects of H2/D2 dissociative adsorption on transition metals. United States: N. p., 2018.
Web. doi:10.1039/C8CY00878G.
Bai, Yunhai, Chen, Benjamin W. J., Peng, Guowen, & Mavrikakis, Manos. Density functional theory study of thermodynamic and kinetic isotope effects of H2/D2 dissociative adsorption on transition metals. United States. doi:10.1039/C8CY00878G.
Bai, Yunhai, Chen, Benjamin W. J., Peng, Guowen, and Mavrikakis, Manos. Wed .
"Density functional theory study of thermodynamic and kinetic isotope effects of H2/D2 dissociative adsorption on transition metals". United States. doi:10.1039/C8CY00878G. https://www.osti.gov/servlets/purl/1494809.
@article{osti_1494809,
title = {Density functional theory study of thermodynamic and kinetic isotope effects of H2/D2 dissociative adsorption on transition metals},
author = {Bai, Yunhai and Chen, Benjamin W. J. and Peng, Guowen and Mavrikakis, Manos},
abstractNote = {We studied here the thermodynamic isotope effects (TIEs) and kinetic isotope effects (KIEs) for H2/D2 dissociative adsorption using periodic, density functional theory (DFT)-based calculations. We examined the TIEs on the close-packed, open, and stepped surfaces, of twelve transition metals (Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Re, Ir, Pt, and Au), and the KIEs on the surfaces of three noble metals (Cu, Ag, and Au). Both TIEs and KIEs were evaluated at 1/9 ML coverage. We find distinct TIEs on different adsorption sites, indicating that TIEs could be used in conjunction with binding energies to determine the dominant adsorption sites for hydrogen. Additionally, we find that while H2 dissociative adsorption may traditionally be considered structure insensitive in terms of reaction rates, it can exhibit structure sensitivity in terms of its KIEs. Complementarily to TIEs, KIEs might therefore be useful for identifying active sites for H2 dissociative adsorption on the three noble metal transition metal catalysts studied.},
doi = {10.1039/C8CY00878G},
journal = {Catalysis Science and Technology},
number = 13,
volume = 8,
place = {United States},
year = {2018},
month = {6}
}
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Cited by: 2 works
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Figures / Tables:
Figure 1: Top views of high symmetry adsorption sites for atomic hydrogen on (a) hcp(0001), (b) bcc(110), (c) fcc(111), (d) fcc(100), and (e) fcc(211) surfaces. Filled circles denote the surface atoms, and open circles denote high symmetry sites. Atoms in light purple (in (e)) highlight the step edge.
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Works referencing / citing this record:
How coverage influences thermodynamic and kinetic isotope effects for H 2 /D 2 dissociative adsorption on transition metals
journal, January 2020
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Investigation of C1 + C1 Coupling Reactions in Cobalt-Catalyzed Fischer-Tropsch Synthesis by a Combined DFT and Kinetic Isotope Study
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Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.