title: Methanol Conversion into Dimethyl Ether on the Anatase TiO2(001) Surface.
abstract: Exploring reactions of methanol on TiO2 surfaces is of great importance in both C1 chemistry and photocatalysis. Reported herein is a combined experimental and theoretical calculation study of methanol adsorption and reaction on a mineral anatase TiO2(001)-(1×4) surface. The methanol-to-dimethyl ether (DME) reaction was unambiguously identified to occur by the dehydration coupling of methoxy species at the fourfold-coordinated Ti(4+) sites (Ti(4c)), and for the first time confirms the predicted higher reactivity of this facet compared to other reported TiO2 facets. Surface chemistry of methanol on the anatase TiO2(001)-(1×4) surface is seldom affected by co-chemisorbed water. These results not only greatly deepen the fundamental understanding of elementary surface reactions of methanol on TiO2 surfaces but also show that TiO2 with a high density of Ti(4c) sites is a potentially active and selective catalyst for the important methanol-to-DME reaction.
authors.affiliation: Hefei National Laboratory for Physical Sciences at the Microscale, CAS Key Laboratory of Materials for Energy Conversion, and Department of Chemical Physics, University of Science and Technology of China, Jinzhai Road 96, Hefei 230026 (P. R. China).
authors.forename: Feng
authors.initials: F
authors.lastname: Xiong
authors.affiliation: Key Laboratory for Advanced Materials, Centre for Computational Chemistry and Research Institute of Industrial Catalysis, East China University of Science and Technology, Meilong Road 130, Shanghai 200237 (P. R. China).
authors.forename: Yan-Yan
authors.initials: YY
authors.lastname: Yu
authors.affiliation: Hefei National Laboratory for Physical Sciences at the Microscale, CAS Key Laboratory of Materials for Energy Conversion, and Department of Chemical Physics, University of Science and Technology of China, Jinzhai Road 96, Hefei 230026 (P. R. China).
authors.forename: Zongfang
authors.initials: Z
authors.lastname: Wu
authors.affiliation: Hefei National Laboratory for Physical Sciences at the Microscale, CAS Key Laboratory of Materials for Energy Conversion, and Department of Chemical Physics, University of Science and Technology of China, Jinzhai Road 96, Hefei 230026 (P. R. China).
authors.forename: Guanghui
authors.initials: G
authors.lastname: Sun
authors.affiliation: Hefei National Laboratory for Physical Sciences at the Microscale, CAS Key Laboratory of Materials for Energy Conversion, and Department of Chemical Physics, University of Science and Technology of China, Jinzhai Road 96, Hefei 230026 (P. R. China).
authors.forename: Liangbing
authors.initials: L
authors.lastname: Ding
authors.affiliation: Hefei National Laboratory for Physical Sciences at the Microscale, CAS Key Laboratory of Materials for Energy Conversion, and Department of Chemical Physics, University of Science and Technology of China, Jinzhai Road 96, Hefei 230026 (P. R. China).
authors.forename: Yuekang
authors.initials: Y
authors.lastname: Jin
authors.affiliation: Key Laboratory for Advanced Materials, Centre for Computational Chemistry and Research Institute of Industrial Catalysis, East China University of Science and Technology, Meilong Road 130, Shanghai 200237 (P. R. China). xgong@ecust.edu.cn.
authors.forename: Xue-Qing
authors.initials: XQ
authors.lastname: Gong
authors.affiliation: Hefei National Laboratory for Physical Sciences at the Microscale, CAS Key Laboratory of Materials for Energy Conversion, and Department of Chemical Physics, University of Science and Technology of China, Jinzhai Road 96, Hefei 230026 (P. R. China). huangwx@ustc.edu.cn.
authors.forename: Weixin
authors.initials: W
authors.lastname: Huang
keywords: density functional calculations; ethers; heterogeneous catalysis; surface chemistry; titanium