Insight into the adsorption and decomposition mechanism of H2S on clean and S-covered Au (100) surface: A theoretical study.

Highlights: [•] Dehydrogenation mechanism of H2S on clean and S-covered Au (100) was firstly studied using periodic DFT calculations. [•] The optimized structures and adsorption energies were obtained. [•] The results give the performance of using atomic sulfur to modified Au (100) surface. [•] The energy barriers and reaction energies were calculated. [ABSTRACT FROM AUTHOR]