Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 196, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.commatsci.2021.110533
Keywords
Water adsorption; Metal surface; DFT; Dispersion correction
Categories
Funding
- National Natural Science Foundation of China [11874148, 11874033]
- ECNU Public Platform for Innovation
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The study shows that the first adsorbed water layer on Au, Pt, and Pd surfaces has a smooth potential energy landscape with subtle structural evolution related to the competition between water-water and water-metal interactions. Although differences may arise from dispersion correction and choice of exchange-correlation functional, the interesting feature of a smooth potential energy landscape remains unchanged.
Based on the density functional theory with dispersion correction, we have carried out a systematic study on the first adsorbed water layer on Au (1 1 1), Pt (1 1 1) and Pd (1 1 1) surfaces. We find that, these systems seem to have a quite smooth potential energy landscape near the ground state, manifested by a few possible low-energy configurations with almost degenerate absorption energy to the ground state. Among them, there is a subtle structure evolution, which is related to the competition between water-water and water-metal interactions. Although the dispersion correction and the choice of exchange-correlation functional may bring some differences, the interesting feature of smooth potential energy landscape remains unchanged. This phenomenon has not been mentioned in similar studies and should not be ignored.
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