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The hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER) have been envisaged on a two-dimensional (2D) boron sheet through electronic structure calculations based on a density… (More)
To the league of rapidly expanding 2D materials, borophene is a recent addition. Herein, a combination of ab initio density functional theory (DFT) and nonequilibrium Green's function (NEGF) based ...
In this study, we investigated the catalytic activity of ultrathin PtS2 and WS2 nanostructures for the hydrogen evolution reaction by electronic structure calculations based on the spin-polarised… (More)
The system studied in the thesis is a particle in a two-dimensional box on the surface of a sphere with constant radius. The different systems have different radii while the box dimension is kept t… (More)
Abstract A method to obtain the equivalent Poisson's ratio in chemical bonds as classical beams with finite element method was proposed from experimental data. The UFF (Universal Force Field) method… (More)