Journal
JOURNAL OF CATALYSIS
Volume 364, Issue -, Pages 248-261Publisher
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jcat.2018.05.026
Keywords
Carbon dioxide reforming of methane; Ni(111); La and La2O3 promoter; Density functional theory
Categories
Funding
- National Key Research and Development Program of China [2016YFA0602901]
- National Natural Science Foundation of China [21503210, 21521092, 21733004, 21673220]
- Jilin Province Natural Science Foundation [20150101012JC]
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The carbon dioxide (dry) reforming of methane (DRM) (CH4 + CO2 -> 2CO + 2H(2)) on La and La2O3 modified Ni(1 1 1) has been investigated theoretically. As promoters, La and La2O3 strengthen the adsorption of the intermediates compared with pure Ni(1 1 1). The strong adsorption of CO2 on La2O3 modified Ni(1 1 1) deforms La2O3, and the complex intermediate CO2(La2O2-O) is formed. The CO2(La2O2-O) participates in the DRM reaction and reduces the carbon deposition on the catalyst surface. For La and La2O3 modified Ni(1 1 1), the reactions of CH4 + CO2 -> CH + 3H + CO + O -> CHO + 3H + CO -> 2CO + 2H(2) and CH4 + CO2 + La2O3 CH + CO2(La2O2-O) + 3H -> CHO + CO2(La2O2) + 3H -> 2CO + 2H2 + La2O3 are the most favorable pathways for DRM, respectively. Both the density functional study and microkinetic analysis support that compared with pure Ni(1 1 1), La and La2O3 modified Ni(1 1 1) improve the reaction both thermodynamically and kinetically. The carbon deposition is suppressed on La2O3 modified Ni(1 1 1) due to the lower rate in the reaction CH -> C + H, compared with La modified Ni(1 1 1). 2018 Elsevier Inc. All rights reserved.
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