Nature

First-Principles Studies of H2S Adsorption and Dissociation on Metal Surfaces

First-principles investigations, chiefly employing density functional theory, have greatly advanced understanding of hydrogen sulphide interaction with metal substrates. Studies probe how H2S ...
Nature

First-principles study of phenol sensing properties on β-arsenic phosphide monolayers

For the very first time, we investigate the adsorption properties of β-arsenic phosphide (β-AsP) monolayer towards the phenolic compounds using first-principles calculations. Firstly, the structural ...