【摘 要】
：
Using density functional theory, we have investigated the catalytic properties of bimetallic complex catalysts Pt/Aum(CO)n (I + m =2, n =1-3) in the reduction o
【机 构】
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FacultyofScience,NingboUniversity,Ningbo-315211,P.R.ChinaLaboratoryforComputationalPhysicalSciences(
【出 处】
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第七届国际分子模拟与信息技术应用学术会议
论文部分内容阅读
Using density functional theory, we have investigated the catalytic properties of bimetallic complex catalysts Pt/Aum(CO)n (I + m =2, n =1-3) in the reduction of SO2 by CO.Due to the strong coupling between the C-2p and metal 5d orbitals, pre-adsorption of CO molecules on the Pt/Aum is found to be very effective in not only reducing the activation energy, but also preventing poisoning by sulfur.As result of the coupling, the metal 5d band is broadened and down-shifted, and charge is transferred from the CO molecules to the Pt/Aum.As SO2 is adsorbed on the catalyst, partial charge moves to the anti-σ bonding orbitals between S and O in SO2, weakening the S-O bond strength.This effect is enhanced by pre-adsorbing up to three CO molecules, therefore the S-O bonds become vulnerable.Our results revealed the mechanism of the excellent catalytic properties of the bimetallic complex catalysts.
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