催化反应中的理论化学计算

      结合从头算热力学，分子动力学以及微观动力学模型，探索工况下催化剂活性中心的具体结构及演化过程，揭示反应物在催化剂上的吸附扩散以及转化机制，在原子-分子水平阐明催化剂微观结构与催化反应机理，建立催化反应的全线条的理论研究。

1. Y. Chu; X. Yi; C. Li; X. Sun; A. Zheng, Brønsted/Lewis acid sites synergistically promote the initial C–C bond formation in the MTO reaction. Chem. Sci. 2018, 9, 6470-6479.

2. Y. Chu; A.-Y. Lo; C. Wang; F. Deng, Origin of High Selectivity of Dimethyl Ether Carbonylation in the 8-Membered Ring Channel of Mordenite Zeolite. J. Phys. Chem. C 2019, 123, 15503-15512.

3. Y. Chu; G. Li; L. Huang; X. Yi; H. Xia; A. Zheng; F. Deng, External or internal surface of H-ZSM-5 zeolite, which is more effective for the Beckmann rearrangement reaction? Catal. Sci. Technol. 2017, 7, 2512-2523.