期刊
PHYSICAL REVIEW LETTERS
卷 119, 期 1, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.119.016801
关键词
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资金
- University of Aberdeen
- National Natural Science Foundation of China [21373166, 21621091]
- Thousand Youth Talents Program of China
We develop a computationally efficient scheme to determine the potentials of zero charge (PZC) of metal-water interfaces with respect to the standard hydrogen electrode. We calculate the PZC of Pt(111), Au(111), Pd(111) and Ag(111) at a good accuracy using this scheme. Moreover, we find that the interface dipole potentials are almost entirely caused by charge transfer from water to the surfaces, the magnitude of which depends on the bonding strength between water and the metals, while water orientation hardly contributes at the PZC conditions.
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