原子与分子物理学报2012，Vol.29Issue(6)：1006-1010,5.DOI:10.3969/j.issn.1000-0364.2012.06.011
Pt/Ce4O8团簇催化活性的第一性原理研究
First-principles study on the catalytic activity of the Pt/Ce4O8 nanocluster
摘要
Abstract
The adsorption properties of Pt on the Ce4O8 nanocluster are studied using the first-principles projector-augmented-wave (PAW) method based on density functional theory (DFT) within local density approximation (LDA) and with the inclusion of on-site Coulomb interaction (DFT+U). The adsorption structures are classified into three types: the single-bond, the double-bond and the multi-bond structures. By a systematic analysis on the most stable configuration, it is found that: (1) there exists a strong interaction between the Pt atom and the Ce4 O8 nanocluster with a lager adsorption energy than that on the CeO2(ll1) surface; (2) The Pt atom loses electrons (0. 42 e) , resulting in the reduction of a Ce4+ to Ce3+ ; (3) A new gap state is induced in the gap between the O2p and Ce4f states, which is very close to the Fermi level and makes the Pt/Ce4 O8 cluster more active. The results are helpful in understanding the synergistic effects of the Pt-CeO2 interaction at the nanoscale.关键词
Pt/CeO2团簇/吸附能/密度泛函理论Key words
Pt/ CeO2 nanocluster/ adsorption/ density functional theory分类
数理科学引用本文复制引用
张金鹏,鲁建国,杨宗献..Pt/Ce4O8团簇催化活性的第一性原理研究[J].原子与分子物理学报,2012,29(6):1006-1010,5.基金项目
国家自然科学基金(11174070) （11174070）
河南省创新型科技人才队伍建设工程(104200510014) （104200510014）
