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Title: Atomic and molecular adsorption on Pd(111)

Abstract

The adsorption properties of a variety of atomic species (H, O, N, S, and C), molecular species (N2, HCN, CO, NO, and NH3) and molecular fragments (CN,NH2, NH, CH3, CH2, CH, HNO, NOH, and OH) are calculated on the (111) facet of palladium using periodic self-consistent density functional theory (DFT–GGA) calculations at ¼ ML coverage. For each species, we determine the optimal binding geometry and corresponding binding energy. The vibrational frequencies of these adsorbed species are calculated and are found to be in good agreement with experimental values that have been reported in literature. From the binding energies, we calculate potential energy surfaces for the decomposition of NO, CO, N2, NH3, and CH4 on Pd(111), showing that only the decomposition of NO is thermochemically preferred to its molecular desorption.

Authors:
; ;
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1233813
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Surface Science
Additional Journal Information:
Journal Volume: 606; Journal Issue: 21-22; Journal ID: ISSN 0039-6028
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
Environmental Molecular Sciences Laboratory

Citation Formats

Herron, Jeffrey A., Tonelli, Scott, and Mavrikakis, Manos. Atomic and molecular adsorption on Pd(111). United States: N. p., 2012. Web. doi:10.1016/j.susc.2012.07.003.
Herron, Jeffrey A., Tonelli, Scott, & Mavrikakis, Manos. Atomic and molecular adsorption on Pd(111). United States. doi:10.1016/j.susc.2012.07.003.
Herron, Jeffrey A., Tonelli, Scott, and Mavrikakis, Manos. Thu . "Atomic and molecular adsorption on Pd(111)". United States. doi:10.1016/j.susc.2012.07.003.
@article{osti_1233813,
title = {Atomic and molecular adsorption on Pd(111)},
author = {Herron, Jeffrey A. and Tonelli, Scott and Mavrikakis, Manos},
abstractNote = {The adsorption properties of a variety of atomic species (H, O, N, S, and C), molecular species (N2, HCN, CO, NO, and NH3) and molecular fragments (CN,NH2, NH, CH3, CH2, CH, HNO, NOH, and OH) are calculated on the (111) facet of palladium using periodic self-consistent density functional theory (DFT–GGA) calculations at ¼ ML coverage. For each species, we determine the optimal binding geometry and corresponding binding energy. The vibrational frequencies of these adsorbed species are calculated and are found to be in good agreement with experimental values that have been reported in literature. From the binding energies, we calculate potential energy surfaces for the decomposition of NO, CO, N2, NH3, and CH4 on Pd(111), showing that only the decomposition of NO is thermochemically preferred to its molecular desorption.},
doi = {10.1016/j.susc.2012.07.003},
journal = {Surface Science},
issn = {0039-6028},
number = 21-22,
volume = 606,
place = {United States},
year = {2012},
month = {11}
}