DICP OpenIR
学科主题计算物理学
Carbon Monoxide Conversion: Insights from First-Principles Calculation
Li WX(李微雪)
会议文集UCSB‐CHINA PARTNERSHIP IN INTERNATIONAL RESEARCH AND EDUCATIONPIRE‐ECCI ANNUAL MEETING AND WORKSHOELECTRON CHEMISTRY AND CATALYSIS AT INTERFACESP
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
2011
会议地点圣巴巴拉
页码30-0
出版者待补充
出版地待补充
合作性质分会特邀报告
部门归属507
主办者美国圣巴巴拉大学
英文摘要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.; 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.
文献类型会议论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/115957
专题中国科学院大连化学物理研究所
通讯作者Li WX(李微雪)
推荐引用方式
GB/T 7714
Li WX. Carbon Monoxide Conversion: Insights from First-Principles Calculation[C]. 待补充:待补充,2011:30-0.
条目包含的文件
条目无相关文件。
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[李微雪]的文章
百度学术
百度学术中相似的文章
[李微雪]的文章
必应学术
必应学术中相似的文章
[李微雪]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。