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dc.contributor.authorYuan, Yue
dc.contributor.authorDong, Xiuqin
dc.contributor.authorRicardez-Sandoval, Luis 18:57:50 (GMT) 18:57:50 (GMT)
dc.descriptionThe final publication is available at Elsevier via © 2019. This manuscript version is made available under the CC-BY-NC-ND 4.0 license
dc.description.abstractOxygen carrier (OC) design can effectively improve the performance of chemical looping combustion (CLC) and realize fossil fuel combustion at low energy-cost CO2 capture. This study describes the adsorption principles of syngas (i.e. CO and H2) on a clean nickel oxide (100) surface under single and multiple nearest neighbor effects. The results show that the adsorption stability of CO and H2 is mostly weakened by the first neighbor compared to the rest. With the same species as nearest neighbors (uniform adsorption), syngas adsorption stability is reduced when the number of neighbors increases. Similarly, when compared to uniform adsorption, the adsorption stability of CO and H2 is slightly stronger with neighboring sites occupied with different species (hybrid adsorption). In addition, a lower degree of symmetry tends to strengthen CO and H2 adsorption. Results from this analysis show that the adsorption stability of CO and H2 with neighbors are highly related to steric, hybrid and symmetry effects. An electronic property analysis was performed to further support the key role of hybrid neighboring effects in the adsorption process of syngas on the nickel oxide (100) surface.en
dc.description.sponsorshipThe authors gratefully acknowledge the support provided by the Chinese Scholarship Council and Sharcnet to develop this research.en
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 International*
dc.subjectoxygen carrieren
dc.subjectneighboring hybrid adsorption effecten
dc.subjectadsorption stabilityen
dc.titleA density functional theory analysis on syngas adsorption on NiO (100) surfaceen
dcterms.bibliographicCitationY. Yuan, X. Dong and L. Ricardez-Sandoval, A density functional theory analysis on syngas adsorption on NiO (100) surface, Applied Surface Science (2019),
uws.contributor.affiliation1Faculty of Engineeringen
uws.contributor.affiliation2Chemical Engineeringen

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