Modelling the chemistry of Mn-doped MgO for bulk and (100) surfaces-Reference-Cited by-同舟云学术

Modelling the chemistry of Mn-doped MgO for bulk and (100) surfaces

Published:2016 Issue:41 Volume:18 Page:28648-28660
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Logsdail Andrew J.¹²³⁴⁵,Downing Christopher A.¹²³⁴⁵,Keal Thomas W.⁶⁷⁸⁵,Sherwood Paul⁶⁷⁸⁵,Sokol Alexey A.¹²³⁴⁵^ORCID,Catlow C. Richard A.¹²³⁴⁵

Affiliation:

1. Kathleen Lonsdale Materials Chemistry

2. Department of Chemistry

3. University College London

4. London

5. UK

6. Scientific Computing Department

7. STFC Daresbury Laboratory

8. Warrington

Abstract

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.

Funder

Engineering and Physical Sciences Research Council

Ramsay Memorial Fellowships Trust, University College London

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP04622C

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2. Adsorbent Materials for Carbon Dioxide Capture from Large Anthropogenic Point Sources