乙烷在Pt/γ-Al_2O_3(001)模型催化剂上吸附行为的理论研究  

Theoretical study on the adsorption of ethane on the Pt/γ-Al_2O_3(001) model catalyst

作　　者：李方明[1] 鞠廷勇[1] 杨华清[1] 

机构地区：[1]四川大学化工学院,四川成都610065

出　　处：《化学研究与应用》2012年第6期969-973,共5页Chemical Research and Application

基　　金：国家自然科学基金(20503017;20976109)资助项目;2009中国成达专项奖学金资助项目

摘　　要：本文采用密度泛函理论方法和周期性边界条件,考察了Pt原子与γ-Al2O3(001)表面上六种不同位点的相互作用,获得了最稳定吸附位的Pt/γ-Al2O3模型催化剂,建立了Pt原子负载在γ-Al2O3(001)表面的模型催化剂。同时,考查了乙烷分子在Pt/γ-Al2O3模型催化剂上的吸附行为。结果表明,在Pt/γ-Al2O3模型催化剂上,Pt原子转移了部分电子到载体γ-Al2O3。乙烷以分子态形式吸附在Pt/γ-Al2O3模型催化剂上,靠近Pt原子的C-H键受到一定程度地活化。The periodic density functional theory method has been explored to investigate the interaction of platinum atom with six different sites on γ-A1203（001 ）support. The Pt/γ-A1203（001 ）model catalyst has been obtained with the lowest adsorption energy of platinum atom on T-alumina（001 ）support. In Pt/γ-AI203 （001）model catalyst, electron transfer takes place from platinum atom to γ-A1203（001 ）support. Concerning the interaction between C2H6 and Pt/γ-A1203（001 ）model catalyst,C2H6 can molecularly be adsorbed on the Pt active site of Pt/γ-A1203（001 ）model catalyst,in which the C-H bond close to Pt atom is activated in some extent.

关 键 词：Pt/γ-Al2O3模型催化剂 乙烷 密度泛函理论 

分 类 号：O641.121[理学—物理化学]