DICP OpenIR
Subject Area计算物理学
Carbon Monoxide Conversion: Insights from First-Principles Calculation
Li WX(李微雪)
Source PublicationUCSB‐CHINA PARTNERSHIP IN INTERNATIONAL RESEARCH AND EDUCATIONPIRE‐ECCI ANNUAL MEETING AND WORKSHOELECTRON CHEMISTRY AND CATALYSIS AT INTERFACESP
Conference NameUCSB‐CHINA PARTNERSHIP IN INTERNATIONAL RESEARCH AND EDUCATIONPIRE‐ECCI ANNUAL MEETING AND WORKSHOELECTRON CHEMISTRY AND CATALYSIS AT INTERFACESP
Conference Date2011-8-2
2011
Conference Place圣巴巴拉
Pages30-0
Publisher待补充
Publication Place待补充
Cooperation Status分会特邀报告
Department507
Funding Organization美国圣巴巴拉大学
AbstractTo 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.
Document Type会议论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/115957
Collection中国科学院大连化学物理研究所
Corresponding AuthorLi WX(李微雪)
Recommended Citation
GB/T 7714
Li WX. Carbon Monoxide Conversion: Insights from First-Principles Calculation[C]. 待补充:待补充,2011:30-0.
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