Theoretical investigation on potential of zero free charge of (111) and (100) surfaces of Group 10 and 11 metals
Computational and Theoretical Chemistry(2024)
摘要
•Implicit solvation is insufficient to accurately predict the solid–liquid interface.•Hybrid solvation techniques accurately predict the potential of zero free charge.•Morphologies of metal surfaces and water orientation greatly alter the potential of zero free change of Group 10 and 11 metals.
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关键词
Potential of zero charge,Density functional theory,Group 10 and 11 metals,Metal-water interface,Hybrid solvation model
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