Density functional theory study of thermodynamic and kinetic isotope effects of H2/D2 dissociative adsorption on transition metals

Bai, Yunhai; Chen, Benjamin W.  J.; Peng, Guowen; Mavrikakis, Manos

doi:10.1039/C8CY00878G

Density functional theory study of thermodynamic and kinetic isotope effects of H₂/D₂ dissociative adsorption on transition metals

Journal Article · Wed Jun 13 00:00:00 EDT 2018 · Catalysis Science and Technology

DOI:https://doi.org/10.1039/C8CY00878G· OSTI ID:1494809

Bai, Yunhai ^[1]; ^[2]; Peng, Guowen ^[2]; ^[2]

Univ. of Wisconsin, Madison, WI (United States). Dept. of Chemical and Biological Engineering; University of Wisconsin–Madison Department of Chemical and Biological Engineering
Univ. of Wisconsin, Madison, WI (United States). Dept. of Chemical and Biological Engineering

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.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Wisconsin, Madison, WI (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE Office of Science (SC), Biological and Environmental Research (BER) (SC-23)

Grant/Contract Number:: FG02-05ER15731; AC02-06CH11357; AC02-05CH11231

OSTI ID:: 1494809

Alternate ID(s):: OSTI ID: 1454279

Journal Information:: Catalysis Science and Technology, Journal Name: Catalysis Science and Technology Journal Issue: 13 Vol. 8; ISSN 2044-4753

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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