Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database
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Title
Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database
Authors
Keywords
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Journal
Nature Communications
Volume 9, Issue 1, Pages -
Publisher
Springer Nature
Online
2018-02-01
DOI
10.1038/s41467-018-02884-y
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- (2011) S. Wang et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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- (2010) P. Ciambelli et al. APPLIED CATALYSIS B-ENVIRONMENTAL
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- (2008) Aristides C. Basagiannis et al. TOPICS IN CATALYSIS
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