Atomic and molecular adsorption on Au(111)

Santiago-Rodríguez, Yohaselly; Herron, Jeffrey A.; Curet-Arana, María C.; Mavrikakis, Manos

doi:10.1016/j.susc.2014.04.012

Title: Atomic and molecular adsorption on Au(111)

Journal Article · Mon Sep 01 00:00:00 EDT 2014 · Surface Science

DOI:https://doi.org/10.1016/j.susc.2014.04.012· OSTI ID:1227065

Santiago-Rodríguez, Yohaselly ^[1]; Herron, Jeffrey A. ^[2]; Curet-Arana, María C. ^[1]; Mavrikakis, Manos ^[2]

Univ. of Puerto Rico, Mayaguez (Puerto Rico)
Univ. of Wisconsin, Madison, WI (United States)

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 b 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. 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.

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Research Organization:: Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-76RL01830

OSTI ID:: 1227065

Journal Information:: Surface Science, Vol. 627, Issue C; ISSN 0039-6028

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

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The influence of adsorbate–absorbate hydrogen bonding in molecular chemisorption: NH ₃ , HF, and H ₂ O on Au(111) Kay, Bruce D.; Lykke, Keith R.; Creighton, J. Randall The Journal of Chemical Physics, Vol. 91, Issue 8 https://doi.org/10.1063/1.457606	journal	October 1989
Adsorption and Reaction of Nitric Oxide with Atomic Oxygen Covered Au(111) McClure, Sean M.; Kim, Tae S.; Stiehl, James D. The Journal of Physical Chemistry B, Vol. 108, Issue 46 https://doi.org/10.1021/jp047335d	journal	November 2004
DRIFTS studies of the interaction of nitric oxide and carbon monoxide on Au–TiO2 Debeila, M. A.; Coville, N. J.; Scurrell, M. S. Catalysis Today, Vol. 72, Issue 1-2 https://doi.org/10.1016/S0920-5861(01)00480-1	journal	February 2002
Impact of the Reconstruction of Gold Particles on the Heats of Adsorption of Linear CO Species Adsorbed on the Au Sites of a 1% Au/Al ₂ O ₃ Catalyst Roze, Emmanuel; Gravejat, Paul; Quinet, Elodie The Journal of Physical Chemistry C, Vol. 113, Issue 3 https://doi.org/10.1021/jp8062838	journal	December 2008
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Catalytic resonance theory: superVolcanoes, catalytic molecular pumps, and oscillatory steady state Ardagh, M. Alexander; Birol, Turan; Zhang, Qi Catalysis Science & Technology, Vol. 9, Issue 18 https://doi.org/10.1039/c9cy01543d	journal	January 2019
Enhanced charge transport via d(δ)–p(π) conjugation in Mo ₂ -integrated single-molecule junctions Meng, Miao; Tang, Zheng; Mallick, Suman Nanoscale, Vol. 12, Issue 18 https://doi.org/10.1039/d0nr00195c	journal	January 2020
Crystallographic orientation dependence of work function: carbon adsorption on Au surfaces Jooya, H. Z.; Fan (言詯), X.; McKay, K. S. Molecular Physics, Vol. 117, Issue 15-16 https://doi.org/10.1080/00268976.2019.1603409	journal	February 2019
Subsurface Carbon: A General Feature of Noble Metals Piqué, Oriol; Koleva, Iskra Z.; Viñes, Francesc Angewandte Chemie, Vol. 131, Issue 6 https://doi.org/10.1002/ange.201813037	journal	January 2019
Electronic effects due to organic linker-metal surface interactions: implications on screening of MOF-encapsulated catalysts Schweitzer, Benjamin; Archuleta, Chloe; Seong, Bomsaerah Physical Chemistry Chemical Physics, Vol. 22, Issue 4 https://doi.org/10.1039/c9cp05380h	journal	January 2020
CO ₂ electrochemical reduction at thiolate-modified bulk Au electrodes Fang, Yuxin; Cheng, Xun; Flake, John C. Catalysis Science & Technology, Vol. 9, Issue 10 https://doi.org/10.1039/c9cy00506d	journal	January 2019
Nonadiabatic scattering of NO off Au ₃ clusters: A simple and robust diabatic state manifold generation method for multiconfigurational wavefunctions: Nonadiabatic Scattering of NO off Au ₃ Clusters: A Simple and Robust Diabatic State Manifold Generation Method for Multiconfigurational Wavefunctions Robertson, Christopher; González-Vázquez, Jesús; Corral, Ines Journal of Computational Chemistry, Vol. 40, Issue 6 https://doi.org/10.1002/jcc.25764	journal	December 2018
Crystallographic orientation dependence of work function: carbon adsorption on Au surfaces Jooya, H. Z.; 詯), X. Fan (言; McKay, K. S. Taylor & Francis https://doi.org/10.6084/m9.figshare.7992773.v1	text	January 2019
Crystallographic orientation dependence of work function: carbon adsorption on Au surfaces Jooya, H. Z.; 詯), X. Fan (言; McKay, K. S. Figshare https://doi.org/10.6084/m9.figshare.7992773	text	January 2019
Crystallographic orientation dependence of work function: Carbon adsorption on Au surfaces Jooya, H. Z.; Fan, X.; McKay, K. S. arXiv https://doi.org/10.48550/arxiv.1903.00337	text	January 2019

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