Insight into the adsorption and decomposition mechanism of H2S on clean and S-covered Au (1 0 0) surface: A theoretical study

DFT study on the adsorption and dissociation of H2S on CuO(111) surface

“…Aer optimization, most of the adsorption energies are about 40 kJ mol À1 and only two adsorption energies are above 70 kJ mol À1 , which are shown in Fig. 13 However, the dissociative adsorption of H 2 S occurs predominantly on the ZnO(1010) surface 24 and Si(001) surface. Here, only the two stable adsorption congurations are considered.…”

“…Density functional theory has been widely used to calculate the adsorption energy, structure parameters, activation energy and reaction energy in the process of different reactions. And molecular modeling and computational investigations have made important contributions towards understanding the adsorption and dissociation of H 2 S on metal and metal oxide catalysts, such as gold cluster, 12 Au(100) surface, 13 Fe(110) surface, 14,15 Cu 2 O(111) surface, 16 ZnO(1010) surface, 17 Mo(100) surface. 18 In many processes, removal of H 2 S involves its reaction and dissociation on a surface to form elemental sulfur and hydrogen.…”

Investigation on adsorption and decomposition of H2S on Pd (1 0 0) surface: A DFT study

“…The interaction of H 2 S with transition and noble metal surfaces has been thoroughly investigated experimentally [7][8][9][10][11][12][13][14][15][16][17]. Berndt et al [17] investigated the adsorption of sulphur on the Pd (1 0 0) surface by a LEED (low energy electron diffraction) intensity analysis.…”

Adsorption and diffusion of sulfur on the (111), (100), (110), and (211) surfaces of FCC metals: Density functional theory calculations

“…Density Functional Theory (DFT) calculations have been performed to study the adsorption of sulfur on the low-index surfaces of multiple Face Center Cubic (FCC) metals. [3][4][5]7,9,10,[12][13][14][15][16][17]21,22,25,26,[28][29][30][33][34][35][36][37] We surveyed the DFT calculations of sulfur on FCC metal surfaces reported since the year 2000; see Ref. 39 for an account of earlier calculations.…”

“…Previous studies normally report the preferred sulfur adsorption binding site, the binding (adsorption) energy, the sulfur-surface interatomic distances, and the diffusion energy of sulfur. The preferred adsorption site and the binding energy have been reported for sulfur on Ni(111), 3,9,17,28,30,31 Cu(111), 9,[13][14][15]17,25,26,31,35 Rh(111), 17 Pd(111), 4,15,22,26,35 Ag(111), 2,15,17,25,35 Ir(111), 34 Pt(111), 4,17,37 Au(111), 15,16,22,26 Ni(110), 9 Cu(110), 5,9,13 Au(110), 21 Ni(100), 9,12,30 Cu(100), 9,12,14 Ir(100), 29 Au(100), 7,16 Pd(211), 36 and Au(211). 16 Th...…”