Carbon Monoxide Conversion: Insights from First-Principles Calculation

	Carbon Monoxide Conversion: Insights from First-Principles Calculation
	Li WX(李微雪)
	2011
会议名称	ucsb‐china partnership in international research and educationpire‐ecci annual meeting and workshoelectron chemistry and catalysis at interfacesp
会议日期	2011-8-2
会议地点	圣巴巴拉
页码	30-0
通讯作者	李微雪
中文摘要	to rationalize the design of heterogeneous catalysis, fundamental understanding of the active sites and reaction mechanism at the microscopic level is required but complicated due to the presence of so-called material and pressure gaps. though the importance of the first-principles density functional theory calculation is well appreciated, it remains open how and when theoretical calculations could help in catalysis study. to illustrate how we move forward to make a proper bridge from theoretical calculation to catalysis, a couple of examples, including co hydrogenation (selectivity), co induced dispersion (stability of catalysts under the presence of reactants) and co preferential oxidation (the separation of the active sites), will be presented in this talk. the semi-quantitative study on specific reaction from model to real catalysts by collaborating with experiments as well as the qualitative understanding/insights for catalytic reactions with complicated network will be discussed and highlighted.
合作状况	分会特邀报告
会议主办者	美国圣巴巴拉大学
会议录	ucsb‐china partnership in international research and educationpire‐ecci annual meeting and workshoelectron chemistry and catalysis at interfacesp
会议录出版者	待补充
会议录出版地	待补充
学科主题	计算物理学
内容类型	会议论文
源URL	[http://159.226.238.44/handle/321008/115957]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
推荐引用方式 GB/T 7714	Li WX. Carbon Monoxide Conversion: Insights from First-Principles Calculation[C]. 见:ucsb‐china partnership in international research and educationpire‐ecci annual meeting and workshoelectron chemistry and catalysis at interfacesp. 圣巴巴拉. 2011-8-2.