What is it about?
We used DFT calculations to predict the chemical shift in nitrogen spectrum for nitrogen-transition metal structures otherwise not available as reference materials, but that can be created during high-temperature synthesis of metal-nitrogen-carbon catalysts for oxygen reduction reaction. We have used the theoretical information to interpret experimental spectra obtained by near ambient XPS (NAPXPS).
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Why is it important?
We were able to confirm the existence of several types of metal-nitrogen geometries that have different affinity towards oxygen binding. This has direct implication towards understanding the role of different structures in oxygen reduction efficiency
Perspectives
The DFT calculations of core level shifts became a very important tool to predict XPS spectra by many researchers. It allows also understanding how reactants and intermediates adsorbed at the surface change the spectra.
Dr Kateryna Artyushkova
Physical Electronics
Read the Original
This page is a summary of: Density functional theory calculations of XPS binding energy shift for nitrogen-containing graphene-like structures, Chemical Communications, January 2013, Royal Society of Chemistry,
DOI: 10.1039/c3cc40324f.
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