Rationalizing the Hydrogen and Oxygen Evolution Reaction Activity of Two-Dimensional Hydrogenated Silicene and Germanene
Source abstract
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.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Graphene research and applications · Transition Metal Oxide Nanomaterials · Electrocatalysts for Energy Conversion
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
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
Faculdade Meridional, Passo Fundo, CEP 99070-220, Rio Grande do Sul, Brazil
Applied Materials Physics, Department of Materials and Engineering, Royal Institute of Technology (KTH), Stockholm S-100 44, Sweden
Funding
Vetenskapsrådet · Energimyndigheten · Carl Tryggers Stiftelse för Vetenskaplig Forskning · Conselho Nacional de Desenvolvimento Científico e Tecnológico · Coordenação de Aperfeiçoamento de Pessoal de Nível Superior
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