CO 2 stability on the Ni low-index surfaces: van der Waals corrected DFT analysis

Kamil Czelej , Karol Ćwieka , Krzysztof Kurzydłowski

Abstract

Carbon dioxide stability on the nickel low-index surfaces has been studied by means of van der Waals corrected spin-polarized density functional theory. A number of possible CO2/Ni surface conformations with negative adsorption energy were identified. The partial density of states combined with the effective bond order results indicate significant activation of the CO bond by enhanced charge transfer and shift of the antibonding molecular orbital below the Fermi level. On the basis of the potential energy diagrams, high mobility of CO2δ− moiety on the Ni low-index surfaces and thermodynamic preference for decomposition of CO2 to surface bound CO and O were predicted. The Ni(100) surface was found to be the most efficient in terms of CO2 conversion to CO and O.
Author Kamil Czelej (FMSE / DMD)
Kamil Czelej,,
- Division of Materials Design
, Karol Ćwieka (FMSE / DMD)
Karol Ćwieka,,
- Division of Materials Design
, Krzysztof Kurzydłowski (FMSE / DMD)
Krzysztof Kurzydłowski,,
- Division of Materials Design
Journal seriesCatalysis Communications, ISSN 1566-7367
Issue year2016
Vol80
Pages33-38
Publication size in sheets0.5
Keywords in Englishheterogeneous catalysis; adsorption; decomposition; nickel; CO2; DFT
ASJC Classification1508 Process Chemistry and Technology; 1600 General Chemistry; 1503 Catalysis
DOIDOI:10.1016/j.catcom.2016.03.017
URL http://www.sciencedirect.com/science/article/pii/S1566736716301091
Languageen angielski
File
5_CC_2016_B.pdf 985.09 KB
Score (nominal)30
Score sourcejournalList
ScoreMinisterial score = 30.0, 02-05-2020, ArticleFromJournal
Ministerial score (2013-2016) = 30.0, 02-05-2020, ArticleFromJournal
Publication indicators WoS Citations = 10; Scopus Citations = 14; Scopus SNIP (Source Normalised Impact per Paper): 2016 = 0.967; WoS Impact Factor: 2016 = 3.33 (2) - 2016=3.507 (5)
Citation count*24 (2020-08-28)
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* presented citation count is obtained through Internet information analysis and it is close to the number calculated by the Publish or Perish system.
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