H2S adsorption and dissociation on Rh(110) surface: a first-principles study

作者：Usman, Tariq; Tan, Ming-qiu^*

来源：Adsorption, 2018, 24(6): 563-574.

DOI：10.1007/s10450-018-9963-0

• Rh(110) surface
• H2S
• First-principle study
• Adsorption
• Dissociation

First-principle study based on density functional theory are used to scrutinize the mechanism of H2S adsorption and dissociation over Rh(110) surface. For adsorption mechanisms, we probe the most favorite sites of H2S monomers over Rh(110) surface. It is determined that H2S vigorously adsorbed over high symmetry adsorption sites with preferred long-bridge (LB) site having adsorption energy - 1.00 eV, with no more than 0.50 eV, binding energy. Also we found that HS chemisorption is higher as compared to H2S on Rh(110) surface having - 3.76 eV adsorption energy, where atomic S and H binding at hollow and short-bridge site is more stronger. The energy barriers to split the bond of S-H in first and second H2S dehydrogenation are 0.18-0.36 and 0.30 eV. To further investigate, electronic density of state are employed to illustrate the interaction of adsorbed H2S with the surface of Rh(110), which is able to account for energy divergences of all species adsorbed on Rh(110) surface. Hence, our calculated results confirm that H2S dissociation over Rh(110) surface is exothermic as well as an easy process, however kinetically and thermodynamically the existence of atomic S avoid the breaking of H-S bond procedure.

• 出版日期2018-8
• 单位浙江大学