The adsorption and dissociation of H2S on Cu(100) surface: A DTF study

Adsorption and dissociation of H2S on Mo2C(001) surface-A first-principle study

“…The calculated results are agreement with previous study of H 2 S [10,11,12,13,14]. The most likely pathway is path 1 for the first step of the dissociation on Mo 2 C(001) surface for which has lower energy barrier than the other four paths.…”

“…The energy reference used in the figure corresponds to the total energy of one gaseous molecular of H 2 S and the clean slab. The interaction of H 2 S with the surface (23.23 kcal/mol and 26.12 kcal/mol respectively) is lower than that on Mo(100) of 33.74 kcal/mol and higher than that Fe(100) of 12.52 kcal/mol [11,15]. As shown in Fig.…”

“…Charle T. et al [9] found that H 2 S adsorption is not completed at 120 K, and some of the H 2 S molecular desorbed at 200 K, and some of the rest molecular dissociated to adsorbed sulfur atoms on the Cu(111) surface. In addition to the experiments, first-principles calculations have been done on variety metals including pure metals Mo(100) [10], Cu(100) [11], W(111) [12], Pd(111) [13], Fe(100) [14], and metal sulfide MoS 2 [1].…”

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

“…However, the reaction barriers on the (1 0 0) surface are likely higher than those on the (1 1 1) surface. Chen et al [27] studied the adsorption and the pathways of H 2 S dissociation on the Cu (1 0 0) surface. The results implied that the energy barriers of the dissociation in the first and second steps are 10.17 and 10.13 kcal/mol.…”

“…Tremendous efforts have been devoted to ascertain the adsorption and decomposition mechanism of H 2 S on the surfaces of a myriad of metal catalysts, such as Fe [21][22][23][24][25], Cu [26][27][28], Pd [17,[29][30][31][32], Ge [33], Ru [34], Ni [31,35], Au [31,36], Ir [31], Ag [31,37], Pt [38], W [39], and Mo [40]. The dissociation of H 2 S on these surfaces was usually described as a facile process with low energy barrier.…”