| O2在M2-(M=Au,Ag,Cu,Pt)系列团簇上的吸附行为研究 |
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| 引用本文： | 侯义鹏,景波,王海静,李庆忠,李文佐,程建波,宫宝安. O2在M2-(M=Au,Ag,Cu,Pt)系列团簇上的吸附行为研究[J]. 烟台大学学报(自然科学与工程版), 2011, 24(2) |
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| 作者姓名： | 侯义鹏 景波 王海静 李庆忠 李文佐 程建波 宫宝安 |
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| 作者单位： | 烟台大学化学生物理工学院,山东烟台,264005 |
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| 摘 要： | 用密度泛函理论(DFT)方法研究了O2在M2-(M=Au,Ag,Cu,Pt)系列团簇上的吸附行为,首次确定存在2个O原子与同一个Au作用的吸附方式(记为D2),并讨论了该吸附方式对Au2-催化CO氧化的重要作用.结果表明,相对于研究者所关注的O原子与Au作用的D1吸附方式,D2吸附方式的O2分子活化程度更高,更有利于促进CO氧化.相对D1吸附方式,从D2式出发,CO按Eley-Rideal机理插入形成Au2CO3-的势垒更低,稳定性更高,更有利于CO2脱附.Ag体系的计算结果与Au类似,Cu、Pt体系则明显不同.
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| 关 键 词： | 密度泛函理论 纳米金催化作用 吸附活化 CO氧化 |
Adsorption Behavior of M2-( M= Au, Ag, Cu, Pt)Serial Clusters with O2 |
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| HOU Yi-peng,JING Bo,WANG Hai-jing,LI Qing-zhong,LI Wen-zuo,CHENG Jian-bo,GONG Bao-an. Adsorption Behavior of M2-( M= Au, Ag, Cu, Pt)Serial Clusters with O2[J]. Journal of Yantai University(Natural Science and Engineering edirion), 2011, 24(2) |
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| Authors: | HOU Yi-peng JING Bo WANG Hai-jing LI Qing-zhong LI Wen-zuo CHENG Jian-bo GONG Bao-an |
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| Affiliation: | HOU Yi-peng,JING Bo,WANG Hai-jing,LI Qing-zhong,LI Wen-zuo,CHENG Jian-bo,GONG Bao-an(School of Chemical and Biological Science and Engineering,Yantai University,Yantai 264005,China) |
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| Abstract: | Density function theory is used to study the adsorption behavior of M 2-(M = Au,Ag,Cu,Pt) serialclusters with O2.For the first time we confirm the exsistence of the adsorption mode of two O atoms with thesame one Au atom(denoted D2),and discuss the important action of Au2-catalytic oxidation of CO by thismode.The results show that D2 mode is more beneficial to activation of O2 and oxidation of CO compaired withD1 mode.According to Eley-Rideal machanism,when CO is inserted in Au2O 2-to form Au2CO 3-,D2 modeh... |
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| Keywords: | density function theory catalytic action of nano-gold activated adsorption CO oxidation |
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