On the HSAB based estimate of charge transfer between adsorbates and metal surfaces

Article ID	Journal	Published Year	Pages	File Type
5374591	Chemical Physics	2012	12 Pages	PDF

Abstract

âº HSAB based electron transfer parameter, ÎN, is analyzed for adsorbates on metal surfaces. âº ÎN gives reasonably estimated trends of charge transfer for atomic and molecular adsorbates. âº Adatom-metal bond strength is linearly proportional to metal-to-adatom charge transfer. âº DFT calculated adsorption energies of the N, O, and Cl adatoms on 11 different metals. âº DFT calculated work functions of low Miller index surfaces for 11 different metals.

Keywords

HSAB Charge transfer Oxygen Benzotriazole Adsorption Quantum chemical calculations Corrosion inhibitors Density functional theory (DFT)Nitrogen Chlorine