报告时间：2012年10月12日（星期五）上午 9:00

报告地点：催化楼三楼会议室

报告人：Prof.dr. Rutger A. van Santen

报告人简介：

Rutger A. van Santen教授，荷兰皇家科学院院士，国际催化理论和实验著名专家。van Santen教授多年来致力于多相催化理论研究，在金属催化反应的微观机理，分子筛催化理论，催化计算机化学方面做出了重大的、有国际影响的贡献。

R. A. van Santen教授他曾担任包括J. Catal.在内的多个国际刊物编委，任国际催化理事会理事，获得过包括荷兰皇家化学会金奖、北美催化学会奖等多个学术奖励。曾任荷兰埃因霍温工业大学校长及荷兰皇家化学会主席。

R. A. van Santen教授长期担任催化基础国家重点实验室国际顾问委员会委员。此次受邀参加第16届全国催化大会做大会特邀报告。R. A. van Santen教授受邀参会期间顺访催化基础国家重点实验室，并作“Mechanism of the Fischer-Tropsch reaction”的专题报告。

报告摘要：

Due to the increasing detailed molecular information on the energetic and kinetics of elementary surface reactions that are part of the Fischer-Tropsch catalytic reaction cycle, the kinetics and selectivity can be probed in great detail.

Using computational catalysis tools the relation between overall kinetics and structure of the catalytic reactive center can be probed in detail. The mechanism of the reaction is found to change with structure, which has important consequences for overall chain growth probability. We will illustrate the state of affairs in detail for catalysis by Ruthenium.

To predict chain growth parameter and consumption rate, next to elementary kinetics data, available from first principle quantum-chemical data, microkinetics simulations are necessary. We will present a comparison of microkinetics simulations and Kinetic Monte Carlo simulations. Results of quantum-chemical calculations will be reported that are used as input to the kinetic simulations.

报告联系人：503组冯兆池（9303）