期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 123, 期 26, 页码 16294-16299出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.9b04221
关键词
-
资金
- MOST [2016YFA0200604]
- NSFC [21825302]
- USTC-SCC, SCCAS, Tianjin
- Shanghai Supercomputer Centers
From both energy and environmental points of view, it is highly desirable to produce organic compounds from greenhouse gas CO2. To reach such an attractive goal, high-performance catalysts are required. In this study, a new family of two-dimensional (2D) materials, transition-metal diboride To (MB2), are theoretically designed. With intrinsic transition-metal-terminated surfaces, MB2 monolayers exhibit a high catalytic activity for the conversion of CO, selectively to CH4. In particular, the OsB2 monolayer has an ultralow limiting potential of -0.4 V for CH4 production. Non-noble-metal-based FeB2 and MnB2 also have a low limiting potential, and they are thus very promising for practical applications. Atomistic mechanisms of the catalyzed CO2 conversion are understood based on the first-principles calculations. Oxygen binding energy is found to be a good descriptor for the catalytic performance, and the activity volcano plot suggests that, in the OsB 2 case, it is very close to the optimal value of 6.4 eV. The outstanding catalytic performance of this new type of 2D materials makes them especially attractive for CO2 utilization.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据