The surface reactivity and structural properties of anatase TiO2 (001), (100), (101) and (105) surface researched with DFT

The surface reactivity and structural properties of anatase TiO 2 (001), (100), (101) and (105) surfaces have been investigated with DFT method. The formation energy decreases with increasing the surface layers for all the surfaces. Due to the minimization of formation energy, the (101) surface is t...

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Veröffentlicht in:	Proceedings of the National Academy of Sciences, India, Section A, physical sciences India, Section A, physical sciences, 2019-03, Vol.89 (1), p.193-197
Hauptverfasser:	Wang, Jing-Zhou, Zhou, Jian-Ping, Wang, Yuan, Miao, Nan-xi, Guo, Ze-Qing, Lei, Yu-Xi
Format:	Artikel
Sprache:	eng
Schlagworte:	Anatase Applied and Technical Physics Atomic Energy conservation Energy of formation Free energy Heat of formation Molecular Optical and Plasma Physics Physics Physics and Astronomy Quantum Physics Research Article Surface energy Surface layers Titanium dioxide
Online-Zugang:	Volltext
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