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First-principles prediction of NO2 and SO2 adsorption on MgO/(Mg0.5Ni0.5)O/MgO(100)

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Abstract
Developing high-performance adsorbents for NO2 and SO2 is a significant step in reducing air pollution. In this study, using first-principles modeling, NO2 and SO2 adsorption on MgO/(Mg0.5Ni0.5)O/MgO(1 0 0) was theoretically predicted. Adsorption of NO2 was stronger than that of SO2 on the MgO/(Mg0.5Ni0.5)O/MgO(1 0 0) surface. Both structural and chemical changes were applied to MgO/(Mg0.5Ni0.5)O/MgO(1 0 0) in order to investigate strategies for improving the strength of adsorption of these gases on the MgO/(Mg0.5Ni0.5)O/MgO(1 0 0) system. NO2 and SO2 adsorption on MgO/(Mg0.5Ni0.5)O/MgO(1 0 0) was found to be tunable using the applied strain and certain promoters, such as Ca and Sr. The approach with the promoter more effectively enhanced the strength of NO2 and SO2 adsorption on MgO/(Mg0.5Ni0.5)O/MgO(1 0 0) than the approach with the applied strain. The interactions between the adsorbate (i.e., NO2 and SO2) and the MgO/(Mg0.5Ni0.5)O/MgO(1 0 0)) surface were further elucidated through an investigation of the density of states and Bader charge.
Author(s)
강성구
Issued Date
2021
Type
Article
Keyword
AdsorptionDensity functional theoryNO2PromoterSO2Strain
DOI
10.1016/j.apsusc.2021.150650
URI
https://oak.ulsan.ac.kr/handle/2021.oak/9240
https://ulsan-primo.hosted.exlibrisgroup.com/primo-explore/fulldisplay?docid=TN_cdi_crossref_primary_10_1016_j_apsusc_2021_150650&context=PC&vid=ULSAN&lang=ko_KR&search_scope=default_scope&adaptor=primo_central_multiple_fe&tab=default_tab&query=any,contains,First-principles%20prediction%20of%20NO2%20and%20SO2%20adsorption%20on%20MgO%2F(Mg0.5Ni0.5)O%2FMgO(100)&offset=0&pcAvailability=true
Publisher
APPLIED SURFACE SCIENCE
Location
네덜란드
Language
영어
ISSN
0169-4332
Citation Volume
566
Citation Number
1
Citation Start Page
150650
Citation End Page
150650
Appears in Collections:
Engineering > Chemical Engineering
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