Formaldehyde on TiO2 anatase (1 0 1): A DFT study |
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| Authors: | Huazhong Liu Mingtian Zhao Yinkai Lei Chunxu Pan Wei Xiao |
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| Affiliation: | 1. School of Physics and Technology and Key Laboratory of Artificial Micro- and Nano-structures of Ministry of Education, Wuhan University, Wuhan 430072, China;2. Department of Basic Sciences, PLA Military Economics Academy, Wuhan 430035, China;3. Division of WCU Multiscale Mechanical Design, School of Mechanical and Aerospace Engineering, Seoul National University, Seoul 151-744, Republic of Korea;1. Department of Chemistry, University of Aberdeen, Aberdeen, UK;2. SABIC Research Centres, KAUST and Riyadh, Saudi Arabia;1. Department of Chemistry, Payame Noor University (PNU), P. O. Box, 19395-3697 Tehran, Iran;2. Department of Physics, Islamshahr Branch, Islamic Azad University, Islamshahr, Iran;3. Department of Chemistry, Tuyserkan Branch, Islamic Azad University, Tuyserkan, Iran;1. Department of Chemistry, Graduate University of Advanced Technology, Kerman, Iran;2. Department of Chemistry, University of Birjand, Birjand, Iran;3. Department of Medical Chemistry, Faculty of Pharmacy, Kerman University of Medical Sciences, Kerman, Iran;4. Department of Chemistry, Payame-Noor University, Mashhad, Iran;1. Shaanxi Key Laboratory for Theoretical Physics Frontiers, Institute of Modern Physics, Northwest University, Xi''an 710069, PR China;2. Department of Digital Information Technology, Shaanxi Youth Vocational College, Xi''an 710068, PR China;3. Department of Physics, Northwest University, Xi''an 710069, PR China;4. Department of Physics and Materials Science, City University of Hong Kong, Hong Kong;1. Research Center of Laser Fusion, China Academy of Engineering Physics, Mianyang 621900, People’s Republic of China;2. College of Physical Science and Technology, Sichuan University, Chengdu 610065, People’s Republic of China;3. Science and Technology on Plasma Physics Laboratory, Research Center of Laser Fusion, China Academy of Engineering Physics, Mianyang 621900, People’s Republic of China |
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| Abstract: | The adsorptions of formaldehyde molecule on the stoichiometric anatase TiO2 (1 0 1) surface have been studied by first principles calculations. Four types of adsorption have been investigated at 0.25 ML coverage. Two of them are chemical adsorptions and the other two are physical adsorptions. For the chemical adsorptions, C, O atoms in the formaldehyde molecule form two bonds with the O2c/O3c and Ti5c on the anatase (1 0 1) surface. The C O bond in the formaldehyde molecule is elongated and a dioxymethylene structure forms in the two chemical adsorptions. The O Ti5c interaction can be found in the two physical adsorptions and it is the only contacting point at the interface. No serious internal distortion in the formaldehyde molecule can be found in the physical adsorptions. The LDOS and the difference of the charge density are calculated to investigate the interface bonds of the adsorption. As the adsorption coverage increase, the molecules on the surface repel each other and weaken the adsorptions. For example, the chemical adsorption may become physical adsorption at high coverage. |
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