Atomic and Molecular Adsorption on Ag(111)

Chen, Benjamin W.  J.; Kirvassilis, Demetrios; Bai, Yunhai; Mavrikakis, Manos

doi:10.1021/acs.jpcc.7b11629

Title: Atomic and Molecular Adsorption on Ag(111)

Journal Article · Thu Jan 04 00:00:00 EST 2018 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.7b11629· OSTI ID:1494745

Chen, Benjamin W. J. ^[1]; Kirvassilis, Demetrios ^[1]; Bai, Yunhai ^[1];

^[1]

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

The adsorption of atomic (H, C, N, O, S) and molecular (OH, CH_x, NH_x, CO, NO, CN, N₂, HNO, NOH, HCN, x = 1–3) species at 1/4 monolayer coverage on an extended Ag(111) surface was studied here using periodic density functional theory. Geometries and energies were calculated self-consistently using the PW91 functional; nonself-consistent energies using the RPBE functional are also provided. We analyze the binding energies, binding geometries, estimated diffusion barriers, harmonic vibrational frequencies, and energetic and geometric deformation parameters of these adsorbates, comparing them to experimental and theoretical results whenever possible. PW91 gives binding energies that match experimental binding energies more closely than RPBE, which consistently predicts weaker binding than PW91. The data were then used to construct and analyze thermochemistry-only potential energy pathways for the hydrocarbon-assisted and hydrogen-assisted selective catalytic reduction (SCR) of nitric oxide (NO). These analyses provide preliminary insights into the possible mechanistic paths of the SCR of NO on Ag(111). Specifically, we show that deep dehydrogenation leading to the formation of atomic intermediates is not favored on Ag(111).

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Research Organization:: Univ. of Wisconsin, Madison, WI (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

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

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

OSTI ID:: 1494745

Journal Information:: Journal of Physical Chemistry. C, Vol. 123, Issue 13; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 35 works

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