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Title: Atomic and molecular adsorption on Au(111)

Abstract

Periodic self-consistent density functional theory (DFT-GGA) calculations were used to study the adsorption of several atomic species, molecular species and molecular fragments on the Au(111) surface with a coverage of 1/4 monolayer (ML). Binding geometries, binding energies, and diffusion barriers were calculated for 27 species. Furthermore, we calculated the surface deformation energy associated with the binding events. The binding strength for all the analyzed species can be ordered as follows: NH3 < NO < CO < CH3 < HCO < NH2 < COOH < OH < HCOO < CNH2 < H < N < NH < NOH < COH < Cl < HCO3 < CH2 < CN < HNO < O < F < S < C < CH. Although the atomic species preferred to bind at the three-fold fcc site, no tendency was observed in site preference for the molecular species and fragments. The intramolecular and adsorbate-surface vibrational frequencies were calculated for all the adsorbates on their most energetically stable adsorption site. Most of the theoretical binding energies and frequencies agreed with experimental values reported in the literature. In general, the values obtained with the PW91 functional are more accurate than RPBE in reproducing these experimental binding energies. Themore » energies of the adsorbed species were used to calculate the thermochemical potential energy surfaces for decomposition of CO, NO, N2, NH3 and CH4, oxidation of CO, and hydrogenation of CO, CO2 and NO, giving insight into the thermochemistry of these reactions on gold nanoparticles. As a result, these potential energy surfaces demonstrated that: the decomposition of species is not energetically favorable on Au(111); the desorption of NH3, NO and CO are more favorable than their decomposition; the oxidation of CO and hydrogenation of CO and NO on Au(111) to form HCO and HNO, respectively, are also thermodynamically favorable.« less

Authors:
 [1];  [2];  [1];  [2]
+ Show Author Affiliations
  1. Univ. of Puerto Rico-Mayaguez Campus, Mayaguez (Puerto Rico)
  2. Univ. of Wisconsin-Madison, Madison, WI (United States)
Publication Date:
Research Org.:
Univ. of Wisconsin, Madison, WI (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Contributing Org.:
EMSL, a National scientific user facility at Pacific Northwest National Laboratory (PNNL); the Center for Nanoscale Materials at Argonne National Laboratory (ANL); and the National Energy Research Scientific Computing Center (NERSC)
OSTI Identifier:
1405320
Grant/Contract Number:  
FG02-05ER15731
Resource Type:
Accepted Manuscript
Journal Name:
Surface Science
Additional Journal Information:
Journal Volume: 627; Journal Issue: C; 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 calculations; Chemisorption; Gold; Low index single; crystal surfaces; Thermochemistry

Citation Formats

Santiago-Rodriguez, Yohaselly, Herron, Jeffrey A., Curet-Arana, Maria C., and Mavrikakis, Manos. Atomic and molecular adsorption on Au(111). United States: N. p., 2014. Web. doi:10.1016/j.susc.2014.04.012.
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Santiago-Rodriguez, Yohaselly, Herron, Jeffrey A., Curet-Arana, Maria C., & Mavrikakis, Manos. Atomic and molecular adsorption on Au(111). United States. https://doi.org/10.1016/j.susc.2014.04.012
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Santiago-Rodriguez, Yohaselly, Herron, Jeffrey A., Curet-Arana, Maria C., and Mavrikakis, Manos. Fri . "Atomic and molecular adsorption on Au(111)". United States. https://doi.org/10.1016/j.susc.2014.04.012. https://www.osti.gov/servlets/purl/1405320.
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@article{osti_1405320,
title = {Atomic and molecular adsorption on Au(111)},
author = {Santiago-Rodriguez, Yohaselly and Herron, Jeffrey A. and Curet-Arana, Maria C. and Mavrikakis, Manos},
abstractNote = {Periodic self-consistent density functional theory (DFT-GGA) calculations were used to study the adsorption of several atomic species, molecular species and molecular fragments on the Au(111) surface with a coverage of 1/4 monolayer (ML). Binding geometries, binding energies, and diffusion barriers were calculated for 27 species. Furthermore, we calculated the surface deformation energy associated with the binding events. The binding strength for all the analyzed species can be ordered as follows: NH3 < NO < CO < CH3 < HCO < NH2 < COOH < OH < HCOO < CNH2 < H < N < NH < NOH < COH < Cl < HCO3 < CH2 < CN < HNO < O < F < S < C < CH. Although the atomic species preferred to bind at the three-fold fcc site, no tendency was observed in site preference for the molecular species and fragments. The intramolecular and adsorbate-surface vibrational frequencies were calculated for all the adsorbates on their most energetically stable adsorption site. Most of the theoretical binding energies and frequencies agreed with experimental values reported in the literature. In general, the values obtained with the PW91 functional are more accurate than RPBE in reproducing these experimental binding energies. The energies of the adsorbed species were used to calculate the thermochemical potential energy surfaces for decomposition of CO, NO, N2, NH3 and CH4, oxidation of CO, and hydrogenation of CO, CO2 and NO, giving insight into the thermochemistry of these reactions on gold nanoparticles. As a result, these potential energy surfaces demonstrated that: the decomposition of species is not energetically favorable on Au(111); the desorption of NH3, NO and CO are more favorable than their decomposition; the oxidation of CO and hydrogenation of CO and NO on Au(111) to form HCO and HNO, respectively, are also thermodynamically favorable.},
doi = {10.1016/j.susc.2014.04.012},
journal = {Surface Science},
number = C,
volume = 627,
place = {United States},
year = {Fri May 02 00:00:00 EDT 2014},
month = {Fri May 02 00:00:00 EDT 2014}
}
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