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Active Sites for Adsorption and Reaction of Molecules on Rutile TiO2(110) and Anatase TiO2(001) Surfaces (cited: 1)
Shi-jing Tan,Bing Wang*
Author NameAffiliationE-mail
Shi-jing Tan Hefei National Laboratory for Physical Sciences at the Microscale and Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei 230026, China  
Bing Wang* Hefei National Laboratory for Physical Sciences at the Microscale and Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei 230026, China bwang@ustc.edu.cn 
Abstract:
The reactivity of specific sites on rutile TiO2(110)-(1×1) surface and anatase TiO2(001)-(1×4) surface has been comparably studied by means of high resolution scanning tunneling microscopy. At the rutile TiO2(110)-(1×1) surface, we find the defects of oxygen vacancy provide distinct reactivity for O2 and CO2 adsorption, while the terminal fivefold-coordinated Ti sites dominate the photocatalytic reactivity for H2O and CH3OH dissociation. At the anatase TiO2(001)-(1×4) surface, the sixfold-coordinated terminal Ti sites at the oxidized surface seem to be inert in both O2 and H2O reactions, but the Ti-rich defects which introduce the Ti3+ state into the reduced surface are found to provide high reactivity for the reactions of O2 and H2O. By comparing the reactions on both rutile and anatase surfaces under similar experimental conditions, we find the reactivity of anatase TiO2(001) is actually lower than rutile TiO2(110), which challenges the conventional knowledge that the anatase (001) is the most reactive TiO2 surface. Our findings could provide atomic level insights into the mechanisms of TiO2 based catalytic and photocatalytic chemical reactions.
Key words:  TiO2, Rutile, Anatase, Photocatalysis, Scanning tunneling microscopy
FundProject:
甲醇分子在金红石TiO2(110)和锐钛矿TiO2(001)表面吸附和反应的活性位点
谭世倞,王兵*
摘要:
通过高分辨的扫描隧道显微术研究并比较了金红石型TiO2(110)-(1×1)和锐钛矿型TiO2(001)-(1×4)两种表面的活性位点. 在金红石型TiO2(110)-(1×1)表面, 观察到氧空位缺陷是O2和CO2分子的活性吸附位点,而五配位的Ti原子是水分子和甲醇分子的光催化反应活性位点.在锐钛矿型TiO2(001)-(1×4)表面,观察到完全氧化的表面,Ti原子更可能是六配位的,H2O和O2分子均不易在这些Ti原子上吸附.经还原后表面出现富Ti的缺陷位点, 这些缺陷位点对H2O和O2分子表现出明显的活性. 锐钛矿型TiO2(001)-(1×4)表面的吸附和反应活性并不具有很高的活性,某种程度上其表现出的活性似乎低于金红石型TiO2(110)-(1×1)表面.
关键词:  金红石型二氧化钛,锐钛矿型二氧化钛,催化和光催化,扫描隧道显微术
DOI:10.1063/1674-0068/28/cjcp1506129
分类号: