【摘 要】
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The poisoning effects of S atom on the(100),(110)and(111)metal surfaces of pure Ni and Ni-based alloy with IB(coinage)metals(Cu,Ag,Au)are systematically stu
【机 构】
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College of Physics and Matericals Science,Henan Normal University,Xinxiang,Henan 453007,China
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The poisoning effects of S atom on the(100),(110)and(111)metal surfaces of pure Ni and Ni-based alloy with IB(coinage)metals(Cu,Ag,Au)are systematically studied.The effects of IB metal dopants on the S poisoning features are analyzed combining the density functional theory (DFT)results with thermodynamics data using the ab initio atomistic thermodynamic method.It is found that introducing IB doping metals into Ni surface can shift the d-band center downward from the Fermi level and weaken the adsorption of S on the(100)and(110)surfaces,and the S tolerance ability increases in the order of Ni,Cu/Ni,Ag/Ni and Au/Ni.Nevertheless,on the(111) surface,the S tolerance ability increases in the order of Ag/Ni(or Cu/Ni),Ni,and Au/Ni.We therefore propose that alloying with Au would be a better way to increase the resistance to sulfur poisoning of the Ni anode as compared with the pure Ni and the Ag-or,Cu-doped Ni materials.
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