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银团簇上吸附氧原子与氢气作用的研究
曹西子,殷保祺,王亭亭,邢小鹏*
作者单位E-mail
曹西子 同济大学化学科学与工程学院, 上海市化学品分析、风险评估与控制重点实验室, 上海 200092  
殷保祺 同济大学化学科学与工程学院, 上海市化学品分析、风险评估与控制重点实验室, 上海 200092  
王亭亭 同济大学化学科学与工程学院, 上海市化学品分析、风险评估与控制重点实验室, 上海 200092  
邢小鹏* 同济大学化学科学与工程学院, 上海市化学品分析、风险评估与控制重点实验室, 上海 200092 xingxp@tongji.edu.cn 
摘要:
关键词:  
DOI:10.1063/1674-0068/30/cjcp1710193
分类号:
基金项目:This work was supported by the National Natural Science Foundation of China (No.21273278 and No.21673158), the Ministry of Science and Technology of China (No.2012YQ22011307), and Science & Technology Commission of Shanghai Municipality (14DZ2261100).
Exploring the Interactions of Atomic Oxygen on Silver Clusters with Hydrogen
Xi-zi Cao,Bao-qi Yin,Ting-ting Wang,Xiao-peng Xing*
Abstract:
The interactions between AgnO-(n=1-8) and H2 (or D2) were explored by combination of the mass spectroscopy experiments and density function theory (DFT) calculations. The experiments found that all oxygen atoms in AgnO-(n=1-8) are inert in the interactions with H2 or D2 at the low temperature of 150 K, which is in contrast to their high reactivity with CO under the same condition. These observations are parallel with the preferential oxidation (PROX) of CO in excess hydrogen catalyzed by dispersed silver species in the condensed phase. Possible reaction paths between AgnO-(n=1-8) and H2 were explored using DFT calculations. The results indicated that adsorption of H2 on any site of AgnO-(n=1-8) is extremely weak, and oxidation of H2 by any kind of oxygen in AgnO-(n=1-8) has an apparent barrier strongly dependent on the adsorption style of the "O". These experiments and theoretical results about cluster reactions provided molecule-level insights into the activity of atomic oxygen on real silver catalysts.
Key words:  Silver clusters  Atomic oxygen  Hydrogen  Mass spectroscopy  Density function theory calculations