Authors (6): A. J. Logsdail, C. A. Downing, T. W. Keal, P. Sherwood, A. A. Sokol, C. R. A. .Catlow
Themes: Design (2016)
DOI: 10.1039/c6cp04622c
Citations: 11
Pub type: journal-article
Publisher: Royal Society of Chemistry (RSC)
Issue: 41
License:
Publication date(s): 2016 (online)
Pages: 28648-28660
Volume: 18 Issue: 41
Journal: Physical Chemistry Chemical Physics
URL: http://dx.doi.org/10.1039/c6cp04622c
We have investigated the energetic properties of Mn-doped MgO bulk and (100) surfaces using a QM/MM embedding computational method, calculating the formation energy for doped systems, as well as for surface defects, and the subsequent effect on chemical reactivity.
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