报告题目：
CONFINEMENT EFFECTS ON CHEMICAL REACTIONS - TOWARD AN INTEGRATED RATIONAL CATALYST DESIGN
报告人：美国工程院院士， 美国北卡州立大学 Keith E. Gubbins教授
报告时间：2007年7月14日下午14:00-15:30
报告地点: 浙江大学玉泉校区教八-107
Keith E. Gubbins教授简介:
美国北卡州立大学W.H. Clark 杰出大学教授
美国工程院院士(1989)
化学理学士（一等荣誉），伦敦大学玛丽王后学院，1958
化学工程工学硕士，伦敦大学国王学院， 1959
化学工程哲学博士，伦敦大学国王学院， 1962
Keith E. Gubbins教授主要从事受限体系，吸附，分子模拟，表面性质等方面的研究，迄今为止已经发表了440多篇学术论文，出版了多部科学专著，并多次在国际重要学术会议上作特邀报告。Keith E. Gubbins教授欢迎有兴趣的同学到North Carolina State University去攻读博士学位或做博士后研究。
欢迎全校师生踊跃参加！ 化学系分子设计与应用研究所
2007年7月11日
附：
Abstract of the Lecture:

CONFINEMENT EFFECTS ON CHEMICAL REACTIONS - TOWARD AN INTEGRATED RATIONAL CATALYST DESIGN

Keith E. Gubbins
Center for High Performance Simulation (CHiPS) and
Department of Chemical& Biomolecular Engineering
North Carolina State University,
Raleigh, NC 27695, USA

Chemical reactions are often carried out in nano-structured materials, which can enhance reactions due to interactions with the reacting mixture, high surface area and confinement effects. We present a systematic study of reactions in confinement, using ab initio and semi-classical methods. We first consider the influence of steric hindrance on the equilibrium and kinetics for the rotational isomerizations of small hydrocarbons, and show that confinement can lead to reaction rates that vary doubly exponentially with pore width. We further consider several reactions to produce hydrogen, including the decomposition of formaldehyde , methane and water on carbon surfaces, with and without the presence of defects and added transition metal atoms. These results provide examples of the influence on reaction mechanism, yield and rate of electrostatic interactions with the supporting material, surface defects and surface curvature.