期刊
JOURNAL OF CHEMICAL PHYSICS
卷 130, 期 18, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3125002
关键词
ab initio calculations; adsorption; bonds (chemical); density functional theory; electron density; lead; rhodium; ruthenium; silver; surface states; water
资金
- Alexander von Humboldt Foundation
- Royal Society
- EURYI
- EPSRC
- EPSRC [EP/F013612/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/F013612/1] Funding Source: researchfish
We address the nature of the bond between water molecules and metal surfaces through a systematic density-functional theory (DFT) study of H2O monomer adsorption on a series of close-packed transition metal surfaces: Ru(0001), Rh(111), Pd(111), and Ag(111). Aiming to understand the origin behind energetic and structural trends along the 4d series we employ a range of analysis tools such as the electron reactivity function, decomposition of densities of states, electron density differences, and inspection of individual Kohn-Sham orbitals. The results obtained from our DFT calculations allow us to rationalize the bonding between water and transition metal surfaces as a balance of covalent and electrostatic interactions. A frontier orbital scheme based on so-called two-center four-electron interactions between the molecular orbitals of H2O-mainly the 1b(1)- and d-band states of the surface proves incisive in understanding these systems.
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