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  • 1 Paul-Scherrer Institute, Villigen, Switzerland, teodora.todorova@psi.ch; teodorat@abv.bg
  • | 2 Institute of Catalysis, Bulgarian Academy of Sciences, 1113, Sofia, Bulgaria
  • | 3 Shell Global Solutions International B.V., Amsterdam, The Netherlands, thomas.t.weber@shell.com
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Abstract

The properties of defects on the (100) MoS2 surface have been investigated by the perturbed cluster method. The perturbed cluster method provides an accurate description of the local defect properties while taking into account the interaction between the defect and the surrounding crystal. The surface energies, including correlation correction, of different defect structures of various sizes on the (100) MoS2 surface are reported and compared with the energy of a reference surface cluster. The results, in conjunction with calculations of the electronic properties and electrostatic potential of the different defect sites, show that the chemistry of the defects differs from that of the perfect (100) “as-cleaved” surface. The enhanced reactivity of the defects is ascribed to the anisotropy in the electrostatic potential. The presence of “nodes” in the surface electrostatic potential suggests that the adsorption of small polarizable molecules will preferentially take place in the vicinity of these defects.

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  • Impact Factor (2019): 1.520
  • Scimago Journal Rank (2019): 0.345
  • SJR Hirsch-Index (2019): 39
  • SJR Quartile Score (2019): Q3 Physical and Theoretical Chemistry
  • SJR Quartile Score (2019): Q4 Catalysis
  • Impact Factor (2018): 1.142
  • Scimago Journal Rank (2018): 0.374
  • SJR Hirsch-Index (2018): 37
  • SJR Quartile Score (2018): Q3 Physical and Theoretical Chemistry
  • SJR Quartile Score (2018): Q3 Catalysis

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Reaction Kinetics, Mechanisms and Catalysis
Language English
Size B5
Year of
Foundation
1974
Volumes
per Year
3
Issues
per Year
6
Founder Akadémiai Kiadó
Founder's
Address
H-1117 Budapest, Hungary 1516 Budapest, PO Box 245.
Publisher Akadémiai Kiadó
Springer Nature Switzerland AG
Publisher's
Address
H-1117 Budapest, Hungary 1516 Budapest, PO Box 245.
CH-6330 Cham, Switzerland Gewerbestrasse 11.
Responsible
Publisher
Chief Executive Officer, Akadémiai Kiadó
ISSN 1878-5190 (Print)
ISSN 1878-5204 (Online)