DICP OpenIR
Subject Area物理化学
Effect of Surface Structure on the Photoreactivity of TiO2
Mao, Xinchun1; Wang, Zhiqiang1; Lang, Xiufeng2,5; Hao, Qunqing1; Wen, Bo2,3,4; Dai, Dongxu1; Zhou, Chuanyao1; Liu, Li-Min2; Yang, Xueming1; Zhou CY(周传耀); Liu LM(刘利民); Yang XM(杨学明)
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
2015-03-19
DOI10.1021/acs.jpcc.5b00503
Volume119Issue:11Pages:6121-6127
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
WOS SubjectChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science
WOS KeywordMOLECULAR-HYDROGEN FORMATION ; MINIMUM ENERGY PATHS ; ELASTIC BAND METHOD ; METHYL FORMATE ; TITANIUM-DIOXIDE ; RUTILE TIO2(110) ; WATER-OXIDATION ; SADDLE-POINTS ; METHANOL ; PHOTOCATALYSIS
AbstractAlthough 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.
Language英语
WOS IDWOS:000351557800040
Citation statistics
Cited Times:25[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/143734
Collection中国科学院大连化学物理研究所
Corresponding AuthorZhou CY(周传耀); Liu LM(刘利民); Yang XM(杨学明)
Affiliation1.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
GB/T 7714
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.
APA Mao, Xinchun.,Wang, Zhiqiang.,Lang, Xiufeng.,Hao, Qunqing.,Wen, Bo.,...&杨学明.(2015).Effect of Surface Structure on the Photoreactivity of TiO2.JOURNAL OF PHYSICAL CHEMISTRY C,119(11),6121-6127.
MLA Mao, Xinchun,et al."Effect of Surface Structure on the Photoreactivity of TiO2".JOURNAL OF PHYSICAL CHEMISTRY C 119.11(2015):6121-6127.
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