Journal
SURFACE SCIENCE
Volume 679, Issue -, Pages 240-253Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.susc.2018.08.004
Keywords
Density functional theory; Nickel; Adsorption; Catalysis; Diffusion
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Funding
- DOE-BES, Office of Chemical Sciences [DE-FG02-05ER15731]
- Research Experience for Undergraduate program - National Science Foundation [CHE-1262750]
- U.S. Department of Energy, Office of Science [DE-AC02-06CH11357, DE-AC02-05CH11231]
- Department of Energy's Office of Biological and Environmental Research at PNNL
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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, N-2, 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 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, N-2, and CH4 are developed, showing that the decomposition of all these molecular species is energetically more favorable than their desorption from Ni(111).
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