文献类型：期刊文献

英文题名：Theoretical investigation on acetylene cyclotrimerization catalysed by TiO2 and Ti

作者：Deng, Zhe-Peng[1,2]; Wang, Yong-Cheng[1]; Mou, Dan[3]; Sun, Yu[4]; Da, Hu[2]; Gao, Jian-De[5]

第一作者：Deng, Zhe-Peng

通信作者：Wang, Yong-Cheng

机构：[1] College of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou, China; [2] Running Maintenance Department, Gansu Computing Center, Lanzhou, China; [3] Huining, No. 1 Middle School, Huining County, China; [4] Experiment Center of Northwest University for Nationalities, Lanzhou, China; [5] Gansu University of Chinese Medicine, Lanzhou, China

第一机构：College of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou, China

通信机构：[1]College of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou, China

年份：2019

卷号：32

期号：5

外文期刊名：Journal of Physical Organic Chemistry

收录：EI(收录号：20190606466637);Scopus(收录号：2-s2.0-85060919793)

语种：英文

外文关键词：Catalysts - Potential energy - Titanium - Titanium dioxide - Acetylene - Lighting - Quantum chemistry - Catalysis

摘要：The reaction mechanisms for acetylene cyclotrimerization using TiO2 and Ti catalysts were studied by the density functional theory (DFT) method. Interestingly, the reaction catalysed by TiO2 occurs on the potential energy surface (PES) with a singlet state. For the same reaction catalysed by Ti, spin-orbit coupling (SOC) calculations were performed to discuss spin inversion between the triplet and singlet PESs. The chance that an electron hops in the vicinity of the minimum-energy crossing point (MECP) was verified regarding the Landau-Zener model. The possibilities of single PISC2 and double (PISC2) at MECP1 (SOC=253.38cm?1) are about 0.35 and 0.46, respectively. The energetic span model developed by Kozuch was applied in the above reactions. The turnover frequency (TOF)-determining transition state (TDTS) and TOF-determining intermediate (TDI) were verified. The TOF value indicates that Ti is a more active catalyst compared with TiO2 in C2H2 cyclotrimerization. ? 2019 John Wiley & Sons, Ltd.