A density functional theory analysis on syngas adsorption on NiO (100) surface
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Date
2019-12-31
Authors
Yuan, Yue
Dong, Xiuqin
Ricardez-Sandoval, Luis
Journal Title
Journal ISSN
Volume Title
Publisher
Elsevier
Abstract
Oxygen 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.
Description
The final publication is available at Elsevier via https://doi.org/10.1016/j.apsusc.2019.143782. © 2019. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/
Keywords
oxygen carrier, syngas, neighboring hybrid adsorption effect, adsorption stability