【摘 要】
：
采用密度泛函理论和周期平板模型相结合的方法,对CH3OH 分子在Pt-Cr-Cu(111)表面top-Pt,top-Cr,top-Cu,bridge-Pt2,bridge-PtCr,bridge-PtCu,bridge-CrCu,hcp-Pt2Cr,hcp-
【机 构】
：
四川医科大学基础医学院,泸州,646000
论文部分内容阅读
采用密度泛函理论和周期平板模型相结合的方法,对CH3OH 分子在Pt-Cr-Cu(111)表面top-Pt,top-Cr,top-Cu,bridge-Pt2,bridge-PtCr,bridge-PtCu,bridge-CrCu,hcp-Pt2Cr,hcp-Pt2Cu,hcp-PtCrCu,fcc-Pt2Cr,fcc-Pt2Cu 和 fcc-PtCrCu 的13 个吸附模型进行了构型优化和能量计算,得到了CH3OH 较有利的吸附位；同时考察中毒性发现,最优吸附模型Pt2Cr-fcc 的抗CO 中毒能力也非常强；掺杂Cr、Cu 后,能带变宽,Pt 原子的d 轨道上靠近费米能级处原有的峰消失,很好的解释了该三元合金电催化剂催化氧化甲醇的活性增强这一现象；研究甲醇在Pt-Cr-Cu(111)表面解离的速控步骤时发现：该催化剂使甲醇断裂O-H 键所需的能量比在无催化剂的气相中进行所需要的能量要低。
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