First-principles study on adsorption and dissociation of H2S on Cr(111)surface
First principles were used to study the adsorptive dissociation process of H2S on the Cr(111)plane,and adsorptions of H2 S molecules and their dissociated products on the Cr(111)plane were studied using ad-sorption energy,adsorption configuration,and Partial density of states(PDOS)plots,all of which are biased to-ward inclined adsorption on the Cr(111)plane.At the same time,the co-adsorption of HS/H and S/H was studied,and it was found that the co-adsorbed species had obvious interactions on the Cr(111)surface.Final-ly,the transition state of the dissociation reaction was determined using linear synchronization and quadratic syn-chronization transformation methods.It is known that the activation energies of the first and second steps dissocia-tion are 1.65 eV and 0.82 eV respectively,and the dissociation process of H2S molecule on the Cr(111)surface is an exothermic reaction,and the reaction energy is-2.90 eV.
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