Computational and experimental evidence for a new TM-N3/C moiety family in non-PGM electrocatalysts.
Phys Chem Chem Phys
; 17(27): 17785-9, 2015 Jul 21.
Article
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| MEDLINE
| ID: mdl-26086350
ABSTRACT
In the present work, we demonstrate that the formation energies of previously unexplored single and double carbon vacancy based TM-N3/C defect moieties are favourable. This prediction suggests that these defect motifs, in particular DV-Fe-N3/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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01-internacional
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MEDLINE
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En
Revista:
Phys Chem Chem Phys
Asunto de la revista:
BIOFISICA
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QUIMICA
Año:
2015
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Article