Insight into the photoexcitation effect on the catalytic activation of H2 and C-H bonds on TiO2(110) surface

• Published in: Chinese chemical letters Vol. 33; no. 10; pp. 4705 - 4709
• Main Authors: Zhou, Min, Wang, Hai-Feng
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.10.2022; Key Laboratory for Advanced Materials,Centre for Computational Chemistry and Research Institute of Industrial Catalysis,East China University of Science and Technology,Shanghai 200237,China
• Subjects: C-H bond activation; Density functional theory calculation; H2 activation; Photocatalysis; TiO2; H2 activation; C-H bond activation; Density functional theory calculation; Photocatalysis; TiO2

Semiconductor photocatalysis holds great promise for breaking the inert chemical bonds under mild condition; however, the photoexcitation-induced modulation mechanism has not been well understood at the atomic level. Herein, by performing the DFT+U calculations, we quantitatively compare H2 activati...