The effect of electron correlation on the adsorption of hydrogen fluoride and water on magnesium fluoride surfaces
Author:
Affiliation:
1. Freie Universität Berlin
2. Institut für Chemie und Biochemie
3. 14195 Berlin
4. Germany
5. University of Torino
6. Department of Chemistry
7. Theoretical Chemistry Group
8. 10125 Torino
9. Italy
Abstract
Periodic DFT and local MP2 calculations elucidate the role of electron correlation in the adsorption of H2O and HF on MgF2 surfaces.
Funder
Deutsche Forschungsgemeinschaft
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2015/CP/C5CP02017D
Reference28 articles.
1. Tailor‐Made MgF 2 ‐Based Catalysts by Sol–Gel Synthesis
2. New magnesium oxide fluorides with hydroxy groups as catalysts for Michael additions
3. Local Structure of Nanoscopic Magnesium Hydroxide Fluorides Studied by Natural Abundance25Mg Solid State NMR Spectroscopy
4. Theoretical study on the morphology of MgF2 nanocrystals at finite temperature and pressure
5. Characterising MgF2 surfaces with CO adsorption calculations
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