A systematic DFT study of structure and electronic properties of titanium dioxide

作     者：Marzouk, Asma Papavasileiou, Konstantinos D. Peristeras, Loukas D. Bezemer, Leendert van Bavel, Alexander P. Shenai, Prathamesh M. Economou, Ioannis G. 

作者机构：Texas A&M Univ Qatar Chem Engn Program POB 23874 Doha Qatar Natl Ctr Sci Res Demokritos Inst Nanosci & Nanotechnol Mol Thermodynam & Modelling Mat Lab Athens Greece Shell Global Solut Int BV GTL & XTL Res Amsterdam Netherlands Shell Global Solut Int BV Next Generat Breakthrough Res Amsterdam Netherlands Shell India Markets Pvt Ltd Computat Chem & Mat Sci Bangalore India 

出 版 物：《JOURNAL OF COMPUTATIONAL CHEMISTRY》 (计算化学杂志)

年 卷 期：2024年第45卷第25期

页      面：2153-2166页

核心收录：

学科分类：07[理学] 0703[理学-化学] 

基　　金：Qatar Shell Research and Technology Center Qatar Shell Research and Technology Centre Shell Global Solutions International B.V Texas A&M University at Qatar Qatar National Library, as part of the Wiley - Qatar National Library agreement 

主　　题：anatase (101) surface bulk material density functional theory electronic properties rutile (110) surface titanium dioxide 

摘      要：DFT functionals are of paramount importance for an accurate electronic and structural description of transition metal systems. In this work, a systematic analysis using some well-known and commonly used DFT functionals is performed. A comparison of the structural and energetic parameters calculated with the available experimental data is made in order to find the adequate functional for an accurate description of the TiO2 bulk and surface of both anatase and rutile structures. In the absence of experimental data on the surface energy, the theoretical predictions obtained using the high-accuracy HSE06 functional were used as a reference to compare against the surface energy values calculated with the other DFT functionals. A clear improvement in the electronic description of both anatase and rutile was observed by introducing the Hubbard U correction term to PBE, PW91, and OptPBE functionals. The OptPBE-U4 functional was found to offer a good compromise between accurately describing the structural and electronic properties of titania.