期刊
SUPERLATTICES AND MICROSTRUCTURES
卷 67, 期 -, 页码 110-117出版社
ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTD
DOI: 10.1016/j.spmi.2013.12.025
关键词
CO adsorption; DFT; Graphene sheet; Metal-doped; Transition metal
资金
- Department of Chemistry, Faculty of Science and Technology and Research and Development Institute, Rajabhat Maha Sarakham University, Maha Sarakham, Thailand
Adsorptions of CO on pristine, Fe-, Ru-, Os-, Co-, Rh-, Ir-, Ni-, Pd-, and Pt-doped graphene were investigated, using density functional theory calculation at B3LYP/LanL2DZ theoretical level. This work revealed that the transition metal doped graphenes were more highly sensitive to CO adsorption than that of pristine graphene. The Os- and Fe-doped graphenes displayed the strongest interaction with C and O atoms of CO molecule, respectively. (c) 2014 Elsevier Ltd. All rights reserved.
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