title: Rationalizing the Hydrogen and Oxygen Evolution Reaction Activity of Two-Dimensional Hydrogenated Silicene and Germanene.
abstract: We have undertaken first-principles electronic structure calculations to show that the chemical functionalization of two-dimensional hydrogenated silicene (silicane) and germanene (germanane) can become a powerful tool to increase the photocatalytic water-splitting activity. Spin-polarized density functional theory within the GGA-PBE and HSE06 types of exchange correlation functionals has been used to obtain the structural, electronic, and optical properties of silicane and germanane functionalized with a series of nonmetals (N, P, and S), alkali metals (Li, Na, and K) and alkaline-earth metals (Mg and Ca). The surface-adsorbate interaction between the functionalized systems with H2 and O2 molecules that leads to envisaged hydrogen and oxygen evolution reaction activity has been determined.
authors.affiliation: Departamento de Física, Universidade Federal de Santa Maria , Santa Maria, CEP 97105-900, Rio Grande do Sul, Brazil.|Condensed Matter Theory Group, Department of Physics and Astronomy, Uppsala University , Box 516, Uppsala S-75120, Sweden.
authors.forename: Caroline J
authors.initials: CJ
authors.lastname: Rupp
authors.affiliation: Condensed Matter Theory Group, Department of Physics and Astronomy, Uppsala University , Box 516, Uppsala S-75120, Sweden.
authors.forename: Sudip
authors.initials: S
authors.lastname: Chakraborty
authors.affiliation: Departamento de Física, Universidade Federal de Santa Maria , Santa Maria, CEP 97105-900, Rio Grande do Sul, Brazil.|Faculdade Meridional , Passo Fundo, CEP 99070-220, Rio Grande do Sul, Brazil.
authors.forename: Jonas
authors.initials: J
authors.lastname: Anversa
authors.affiliation: Departamento de Física, Universidade Federal de Santa Maria , Santa Maria, CEP 97105-900, Rio Grande do Sul, Brazil.
authors.forename: Rogério J
authors.initials: RJ
authors.lastname: Baierle
authors.affiliation: Condensed Matter Theory Group, Department of Physics and Astronomy, Uppsala University , Box 516, Uppsala S-75120, Sweden.|Applied Materials Physics, Department of Materials and Engineering, Royal Institute of Technology (KTH) , Stockholm S-100 44, Sweden.
authors.forename: Rajeev
authors.initials: R
authors.lastname: Ahuja
keywords: density functional theory; free energy; germanane; hydrogen evolution reaction; oxygen evolution reaction; silicane; work function; zero-point energy