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- W963485075 abstract "The interaction of methanethiol(CH_3SH) molecules with the Cu(111) surface was investigated using a first-principles method based on density functional theory,and a slab model.A series of possible adsorption configurations constructed using S atoms on different sites with different tilt angles were studied.It was found for the fi rst time that the non-dissociative molecular adsorption of CH_3SH on the Cu(111) surface with the S atom sitting on the top site belongs to the weak chemisorption,and the adsorption energy is 0.39 eV.After the dissociation of the S—H bond,the S atom is located at the bridge site,with a small shift toward the hollow site.The dissociative adsorption structure is thermodynamically more stable than the intact one,and the adsorption energy is 0.75-0.77 eV.Two reaction pathways have been studied for the transition from non-dissociative adsorption to dissociative adsorption,and the activation energy barrier along the minimum energy path is 0.57 eV.The results of the calculations indicated that the released H atom prefers to form a bond with the copper surface,rather than desorbing in the H_2 molecular form.Comparing the local density of states of S atoms in the single CH_3SH,CH_3SH/ Cu(111),and CH_3S/Cu(111) structures,we found that the bonding between the S atoms and the substrate is much stronger in the dissociated adsorption states." @default.
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- W963485075 date "2013-01-01" @default.
- W963485075 modified "2023-09-25" @default.
- W963485075 title "Dissociative Adsorption of Methanethiol on Cu(111) Surface: a Density Functional Theory Study" @default.
- W963485075 doi "https://doi.org/10.3866/pku.whxb201211231" @default.
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