期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 17, 期 27, 页码 17785-17789出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5cp02230d
关键词
-
资金
- National Science Foundation [DMR TG-110093]
In the present work, we demonstrate that the formation energies of previously unexplored single and double carbon vacancy based TM-N-3/C defect moieties are favourable. This prediction suggests that these defect motifs, in particular DV-Fe-N-3/C can form during high-temperature catalyst synthesis. Defect specific N 1s core-level shifts were computed from first-principles for the deconvolution of XPS observations.
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