Theoretical insight into the sulfur atoms rearrangement on the Ni and Cu doped MoS2 S-edge induced by hydrogen adsorption under HDS reaction conditions
Physical Chemistry Chemical Physics（2024）
Abstract
Density functional theory (DFT) calculations and atomistic thermodynamic approach were used to study the geometric rearrangement of sulfur atoms at the Ni and Cu doped MoS2 S-edge upon hydrogen adsorption....
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