个人信息Personal Information
教授
博士生导师
硕士生导师
性别:男
毕业院校:中科院金属所
学位:博士
所在单位:化工学院
学科:无机化学
办公地点:大连理工大学化学楼401
联系方式:13940825088
电子邮箱:cgmeng@dlut.edu.cn
Pt atoms stabilized on hexagonal boron nitride as efficient single-atom catalysts for CO oxidation: a first-principles investigation
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论文类型:期刊论文
发表时间:2015-01-01
发表刊物:RSC ADVANCES
收录刊物:SCIE、EI、Scopus
卷号:5
期号:14
页面范围:10452-10459
ISSN号:2046-2069
摘要:Taking CO oxidation as a probe, we investigated the electronic structure and reactivity of Pt atoms stabilized by vacancy defects on hexagonal boron nitride (h-BN) by first-principles-based calculations. As a joint effect of the high reactivity of both a single Pt atom and a boron vacancy defect (PtBV), the Pt-N interaction is -4.40 eV and is already strong enough to prohibit the diffusion and aggregation of the stabilized Pt atom. Facilitated by the upshifted Pt-d states originated from the Pt-N interaction, the barriers for CO oxidation through the Langmuir-Hinshelwood mechanism for formation and dissociation of peroxide-like intermediate and the regeneration are as low as 0.38, 0.10 and 0.04 eV, respectively, suggesting the superiority of PtBV as a catalyst for low temperature CO oxidation.