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学科主题: 计算物理学
题名: Carbon Monoxide Conversion: Insights from First-Principles Calculation
作者: 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
出版日期: 2011
会议地点: 圣巴巴拉
通讯作者: 李微雪
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
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.
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.
内容类型: 会议论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/115957
Appears in Collections:中国科学院大连化学物理研究所_会议论文

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Recommended Citation:
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.
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