期刊
SUPERLATTICES AND MICROSTRUCTURES
卷 124, 期 -, 页码 168-175出版社
ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTD
DOI: 10.1016/j.spmi.2018.09.037
关键词
Carbon monoxide; Phosphorene; Metal doped; Density functional theory
资金
- National Science Foundation of Jiangsu Province of China [BK20151409]
- National Basic Research Program of China [2015CB352100]
- National Natural Science Foundation of China [11774052, 61771137, 61370042, 11674053]
The effects of metal dopings on the carbon monoxide (CO) adsorption of phosphorene were investigated by the first-principles calculations. Base on the analysis of CO adsorption energy, Barder charge and density of states, it is found that six metal (Li, Al, Ni, Pd, Pt, and Au) dopings can improve the adsorption strength of CO. After CO adsorption, Li and Al doped phosphorene (bP-Li and bP-Al) undergo the indirect-to-direct bandgap transitions, while Ni and Au doped phosphorene (bP-Ni and bP-Au) undergo the magnetic-to-nonmagnetic transitions. These results imply that these six metal doped phosphorenes could be candidate materials for removing and detecting toxic CO.
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