H_(2)S在Cr(111)面上吸附与解离的第一性原理研究

First-principles study on adsorption and dissociation of H_(2)Son Cr(111)surface

采用了第一性原理研究了H_(2)S在Cr(111)面的吸附解离过程,利用吸附能、吸附构型和偏态密度图(PDOS)研究了H_(2)S及其解离产物在Cr(111)面上的吸附情况,都偏向倾斜吸附在Cr(111)面.同时研究了HS/H和S/H共吸附情况,得到共吸附物质在Cr(111)面上有明显的相互作用.最后使用线性同步和二次同步变换方法确定了解离反应的过渡态,了解到第一、二步解离的活化能分别为1.65 eV、0.82 eV,H_(2)S分子在Cr(111)面上的解离过程是放热反应,反应能为-2.90 eV.

First principles were used to study the adsorptive dissociation process of H_(2)S on the Cr(111)plane,and adsorptions of H_(2)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 H_(2)S molecule on the Cr(111)surface is an exothermic reaction,and the reaction energy is-2.90 eV.