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

Link: [{"URL"=>"http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP04622C", "content-type"=>"unspecified", "content-version"=>"vor", "intended-application"=>"similarity-checking"}]

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.