Using the first-principles methods,the effects of different alloying elements M(M=Fe,Ni,Mn,Si,Mo,Cu,Y)on Cr_(2)0_(3)with Cl adsorption are studied.The results show that the layer distance of all doped models has been ...Using the first-principles methods,the effects of different alloying elements M(M=Fe,Ni,Mn,Si,Mo,Cu,Y)on Cr_(2)0_(3)with Cl adsorption are studied.The results show that the layer distance of all doped models has been widened to different degrees with Cl adsorption.When Mo or Y is doped into the passive film,the difference of layer distance is reduced to a certain extent.The interaction between alloying elements and Cl is studied by calculating the adsorption height,bond population and electron density difference.The results show that Mo and Y can inhibit Cl erosion and improve the corrosion resistance of passive film.Furthermore,we investigate the CrMoFe and CrMoY co-doped system with Cl adsorption.The calculations point out that when Mo and Y are doped together in the passive film,the corrosion resistance of the system is more prominent than that of CrMo,CrY and CrMoFe co-doping systems.展开更多
基金This research is supported by the National Natural Science Foundation of China(Grant Nos.U1860204 and 51871159)the Natural Science Foundation of Shanxi Province(Grant No.201801D221125)Shanxi Engineering Technology Research Center for Energy Materials&Analysis and Testing.
文摘Using the first-principles methods,the effects of different alloying elements M(M=Fe,Ni,Mn,Si,Mo,Cu,Y)on Cr_(2)0_(3)with Cl adsorption are studied.The results show that the layer distance of all doped models has been widened to different degrees with Cl adsorption.When Mo or Y is doped into the passive film,the difference of layer distance is reduced to a certain extent.The interaction between alloying elements and Cl is studied by calculating the adsorption height,bond population and electron density difference.The results show that Mo and Y can inhibit Cl erosion and improve the corrosion resistance of passive film.Furthermore,we investigate the CrMoFe and CrMoY co-doped system with Cl adsorption.The calculations point out that when Mo and Y are doped together in the passive film,the corrosion resistance of the system is more prominent than that of CrMo,CrY and CrMoFe co-doping systems.
