How to construct the most stable structure of (110) surface from rutile TiO2 bulk?

Tran Thi Thoa; Nguyen Trong Nghia; Hoang Van Hung; Nguyen Thi Minh Hue

doi:10.15625/2525-2518/17432

Author affiliations

Authors

Tran Thi Thoa Faculty of Chemistry and Center for Computational Science, Hanoi National University of Education, 136 Xuan Thuy, Cau Giay, Ha Noi
Nguyen Trong Nghia School of Chemical Engineering, Hanoi Univesity of Science and Technology, 1 Dai Co Viet, Hai Ba Trung, Ha Noi, Viet Nam
Hoang Van Hung Faculty of Chemistry and Center for Computational Science, Hanoi National University of Eduction, 136 Xuan Thuy, Cau Giay, Ha Noi, Viet Nam
Nguyen Thi Minh Hue

DOI:

https://doi.org/10.15625/2525-2518/17432

Keywords:

XRD calculation, possible terminated (110) planes, surface energy, DFT+U, DFT

Abstract

XRD pattern of rutile TiO₂bulk and surface energy of possible terminated (110) planes were investigated using the DFT+U method. The (110) surface was demonstrated to be the most popular facet of rutile TiO₂, which is in good agreement with data of the JCPDS card No. 21-1276. The difference in surface energy among possible terminated (110) planes is attributed to structure of top and bottom atomic layers. We have found that the P5 plane is the most stable. It represents structure of (110) surface. Rutile TiO₂ (110) surface has calculated surface energy of 0.98 J/m². The value compares well with previous publications. Besides, DFT calculations were also performed. In comparison with DFT+U, surface energy obtained from DFT calculation for (110) surface is very small, about 0.48 J/m².

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