期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 110, 期 8, 页码 3816-3822出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp0548669
关键词
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资金
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1152494] Funding Source: National Science Foundation
We use density functional theory (DFT) with the generalized gradient approximation (GGA) and our first-principles extrapolation method for accurate chemisorption energies (Mason et al. Phys. Rev. B 2004, 69, 161401R) to calculate the chemisorption energy for CO on a variety of transition metal surfaces for various adsorbate densities and patterns. We identify adsorbate through-space repulsion, bonding competition, and substrate-mediated electron delocalization as key factors determining the preferred chemisorption patterns for different metal surfaces and adsorbate coverages. We discuss how the balance of these interactions, along with the inherent adsorption site preference on each metal surface, can explain the observed CO adsorbate patterns at different coverages.
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