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学科主题: 物理化学
题名: Effect of Surface Structure on the Photoreactivity of TiO2
作者: Mao, Xinchun1;  Wang, Zhiqiang1;  Lang, Xiufeng2, 5;  Hao, Qunqing1;  Wen, Bo2, 3, 4;  Dai, Dongxu1;  Zhou, Chuanyao1;  Liu, Li-Min2;  Yang, Xueming1
通讯作者: 周传耀 ;  刘利民 ;  杨学明
刊名: JOURNAL OF PHYSICAL CHEMISTRY C
发表日期: 2015-03-19
DOI: 10.1021/acs.jpcc.5b00503
卷: 119, 期:11, 页:6121-6127
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Physical ;  Nanoscience & Nanotechnology ;  Materials Science, Multidisciplinary
研究领域[WOS]: Chemistry ;  Science & Technology - Other Topics ;  Materials Science
英文摘要: Although it has been widely accepted that the crystal phase, morphology, and facet significantly influence the catalytic and photocatalytic activity of TiO2, establishing the correlation between structure and activity of heterogeneous reactions is very difficult because of the complexity of the structure. Utilizing ultrahigh vacuum (UHV) based temperature-programmed desorption (TPD) and density functional theory (DFT) calculations, we have successfully assessed the photoreactivity of two well characterized rutile surfaces ((011)-(2x1) and (110)-(1x1)) through examining the photocatalyzed oxidation of methanol. The photocatalytic products, such as formaldehyde and methyl formate, are the same on both surfaces under UV illumination. However, the reaction rate on (011)-(2x1) is only 42% of that on (110)-(1x1), which contradicts previous reports in aqueous environments where characterization of TiO2 structure is difficult. The discrepancy probably comes from the differences of the TiO2 structure in these studies. Our DFT calculations reveal that the rate-determining step of methanol dissociation on both surfaces is C-H scission,; however, the barrier of this elementary step on (011)-(2x1) is about 0.2 eV higher than that on (110)-(1x1) because of their distinct surface atomic configurations. The present work not only demonstrates the importance of surface structure in the photoreactivity of TiO2, but also provides an example for building the correlation between structure and activity using surface science techniques and DFT calculations.
关键词[WOS]: MOLECULAR-HYDROGEN FORMATION ;  MINIMUM ENERGY PATHS ;  ELASTIC BAND METHOD ;  METHYL FORMATE ;  TITANIUM-DIOXIDE ;  RUTILE TIO2(110) ;  WATER-OXIDATION ;  SADDLE-POINTS ;  METHANOL ;  PHOTOCATALYSIS
语种: 英语
WOS记录号: WOS:000351557800040
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/143734
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Liaoning, Peoples R China
2.Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China
3.Peking Univ, ICQM, Beijing 100871, Peoples R China
4.Peking Univ, Sch Phys, Beijing 100871, Peoples R China
5.Hebei Normal Univ Sci & Technol, Dept Phys, Qinhuangdao 066004, Hebei, Peoples R China

Recommended Citation:
Mao, Xinchun,Wang, Zhiqiang,Lang, Xiufeng,et al. Effect of Surface Structure on the Photoreactivity of TiO2[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2015,119(11):6121-6127.
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