Editor’s Choice: identify surface intermediates by density functional theory calculations

An article was nominated to be one of the publications recently chosen by the Editors of Surface Science to be highlighted in Editors’ Choice.

Identification of surface species by vibrational normal mode analysis. A DFT study

Surface Science, 2017

What the Editor said about the article:

The question of identifying surface intermediates through their vibrational frequencies when adsorbed on surfaces is a central one in understanding surface reaction mechanisms. Here, the authors attempt to compare vibrational modes of  common reactive CxHy intermediates on Pt(111) with those which can be found in the organometallic clusters literature. They conclude that coordination plays an important role and they argue that peak assignment should be better made based on DFT calculations, rather than direct comparison with the literature alone.

Posted in Research.