Exploration of single Fe atom supported on anatase TiO_(2)(001)for methane oxidation:A DFT study

作     者：Tianyi Wang Haikun Liu Ani Dong Rosalie Hocking Chenghua Sun Tianyi Wang;Haikun Liu;Ani Dong;Rosalie Hocking;Chenghua Sun

作者机构：Department of Chemistry and Biotechnology and Centre for Translational AtomaterialsSchool of ScienceSwinburne University of TechnologyHawthornVIC 3122Australia School of Chemical Engineering and Energy TechnologyDongguan University of TechnologyDongguan 523808China Department of Computer and Information ScienceCity College of Dongguan University of TechnologyDongguan 523419China 

出 版 物：《ChemPhysMater》 (化学物理材料（英文）)

年 卷 期：2023年第2卷第1期

页      面：90-96页

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

基　　金：the Guangdong Innovation Research Team for Higher Education(2017KCXTD030) High-level Talents Project of Dongguan University of Technology(KCYKYQD2017017) Research Center of New Energy Materials(KCYCXPT2017005) Engineering Research Center of Non-food Biomass Efficient Pyrolysis and Utilization Technology of Guangdong Higher Education Institutes(2016GCZX009) Guangdong Basic and Ap-plied Basic Research Foundation(2021A1515110702) 

主　　题：Partial CH_(4)oxidation CH_(3)OH synthesis DFT Single atom catalyst Fe_(1)/TiO_(2)(001) 

摘      要：Partial oxidation of methane is a promising alternative strategy for methanol production under mild reaction conditions;however,significant challenges hinder the development of appropriate *** this study,based on first-principles calculations,we demonstrate that a single Fe atom supported on anatase TiO_(2)(001)provides double active sites(Fe and Ti_(5C))to activate gas-phase O_(2)and form O-assisted *** triple state Fe-O/TiO_(2)(001)system exhibited better activity for methane activation(ΔG max=1.02 eV).Our findings offer new insights into the design of non-noble-3 d transition metal single-atom catalysts on TiO_(2)(001)for partial methane oxidation via an inexpensive O_(2)oxidant under mild reaction conditions.