Atomic and molecular adsorption on Ni(111)
Abstract
Periodic, self-consistent density functional theory (DFT-GGA) calculations are used to study the adsorption properties of atomic species (H, C, N, O, and S), molecular species (CO, HCN, NH3, N2, and NO), and molecular fragments (CH, CH2, CH3, CN, NH, NH2, HCO, COH, HNO, NOH, and OH) on Ni(111), at a 1/4 monolayer coverage. For each of these species, we calculate here the binding energies at all possible sites and determine the optimal binding configuration, calculate the vibrational frequencies and deformation energy at the preferred adsorption site, and estimate the diffusion barrier on Ni(111). Good agreement is found when comparing our calculated results with available literature values determined using various experimental or theoretical methods. Based on the calculated binding energies, thermochemistry potential energy surfaces for adsorption and decomposition of NO, CO, NH3, N2, and CH4 are developed, showing that the decomposition of all these molecular species is energetically more favorable than their desorption from Ni(111).
- Authors:
-
[1];
- Univ. of Wisconsin, Madison, WI (United States). Dept. of Chemical & 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) (SC-23) National Science Foundation (NSF) (United States)
- OSTI Identifier:
- 1494812
- Alternate Identifier(s):
- OSTI ID: 1703297
- Grant/Contract Number:
- FG02-05ER15731; AC02-06CH11357; AC02-05CH11231; CHE-1262750
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Surface Science
- Additional Journal Information:
- Journal Volume: 679; Journal ID: ISSN 0039-6028
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; density functional theory; nickel; adsorption; catalysis; diffusion
Citation Formats
Bai, Yunhai, Kirvassilis, Demetrios, Xu, Lang, and Mavrikakis, Manos. Atomic and molecular adsorption on Ni(111). United States: N. p., 2018.
Web. doi:10.1016/j.susc.2018.08.004.
Bai, Yunhai, Kirvassilis, Demetrios, Xu, Lang, & Mavrikakis, Manos. Atomic and molecular adsorption on Ni(111). United States. https://doi.org/10.1016/j.susc.2018.08.004
Bai, Yunhai, Kirvassilis, Demetrios, Xu, Lang, and Mavrikakis, Manos. Thu .
"Atomic and molecular adsorption on Ni(111)". United States. https://doi.org/10.1016/j.susc.2018.08.004. https://www.osti.gov/servlets/purl/1494812.
@article{osti_1494812,
title = {Atomic and molecular adsorption on Ni(111)},
author = {Bai, Yunhai and Kirvassilis, Demetrios and Xu, Lang and Mavrikakis, Manos},
abstractNote = {Periodic, self-consistent density functional theory (DFT-GGA) calculations are used to study the adsorption properties of atomic species (H, C, N, O, and S), molecular species (CO, HCN, NH3, N2, and NO), and molecular fragments (CH, CH2, CH3, CN, NH, NH2, HCO, COH, HNO, NOH, and OH) on Ni(111), at a 1/4 monolayer coverage. For each of these species, we calculate here the binding energies at all possible sites and determine the optimal binding configuration, calculate the vibrational frequencies and deformation energy at the preferred adsorption site, and estimate the diffusion barrier on Ni(111). Good agreement is found when comparing our calculated results with available literature values determined using various experimental or theoretical methods. Based on the calculated binding energies, thermochemistry potential energy surfaces for adsorption and decomposition of NO, CO, NH3, N2, and CH4 are developed, showing that the decomposition of all these molecular species is energetically more favorable than their desorption from Ni(111).},
doi = {10.1016/j.susc.2018.08.004},
journal = {Surface Science},
number = ,
volume = 679,
place = {United States},
year = {Thu Aug 09 00:00:00 EDT 2018},
month = {Thu Aug 09 00:00:00 EDT 2018}
}
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