화학공학소재연구정보센터
Chemical Physics Letters, Vol.521, 161-166, 2012
Water wetting on representative metal surfaces: Improved description from van der Waals density functionals
We present a simple and useful approach based on the van der Waals density functional to investigate water wetting on two representative metal surfaces, Cu(110) and Ru(0001). We found that a mixed van der Waals density functional, by incorporating the Perdew-Burke-Ernzerhof (PBE) exchange for water-metal interactions and the revised PBE (revPBE) exchange of Zhang and Yang for hydrogen bonding, respectively, correctly predicts the wetting of extended water-chains and half-dissociated water layer on Ru(0001), as well as wetting of H-down bilayers on Cu(110), after correcting zero-point energy. (C) 2011 Elsevier B.V. All rights reserved.