The role of the anionic and cationic pt sites in the adsorption site preference of water and ethanol on defected Pt 4 /Pt(111) substrates: A density functional theory investigation within the D3 van der waals corrections

摘要: Abstract Platinum (Pt) atoms in the bulk face-centered cubic structure have neutral charge because they are equivalent by symmetry, however, clean Pt surfaces, effective on can turn slightly negative (anionic) or positive (cationic) while increasing substantially magnitude for defected (low-coordinated) sites. The affect adsorption properties of molecular species surfaces and it compete importance with coupling substrate-molecule electronic states. Although several studies been reported due to catalysis, our understanding role played low-coordinated sites is still limited. Here, we employ density functional theory within Perdew–Burke–Ernzerhof exchange-correlation D3 van der Waals (vdW) correction investigate cationic anionic ethanol water 4 /Pt(111) substrates. Four substrates were carefully selected, namely, two two-dimensional (2D) configurations (2D-strand 2D-island) tri-dimensional (3D) (3D-fcc 3D-hcp), understand coordination, charge, states properties. From Bader analysis, identified among exposed vacuum region We found that bind via O substrates, where angle PtOH nearly 100° most configurations. In 3D-fcc 3D-hcp configurations, lowest-coordinated anionic, hence, those not preferable atoms. transfer from has similar all cases, which implies Coulomb contribution energy. Moreover, a correlation energy shift center gravity occupied d -states