Homogeneous Ni Catalysts for H₂ Oxidation and Production: An Assessment of Theoretical Methods, from Density Functional Theory to Post Hartree-Fock Correlated Wave-Function Theory

Journal Article · Thu Dec 09 00:00:00 EST 2010 · The Jouranal of Physical Chemistry A

DOI:https://doi.org/10.1021/jp106800n· OSTI ID:1161175

Chen, Shentan ^[1]; Raugei, Simone ^[1]; Rousseau, Roger J. ^[1]; Dupuis, Michel ^[1]; Bullock, R. Morris ^[1]

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1. Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

• Research Organization: Energy Frontier Research Centers (EFRC) (United States). Center for Molecular Electrocatalysis (CME)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1161175
• Journal Information: The Jouranal of Physical Chemistry A, Vol. 114; Related Information: CME partners with Pacific Northwest National Laboratory (lead); University of Illinois, Urbana-Champaign; Pennsylvania State University; University of Washington; University of Wyoming
• Country of Publication: United States
• Language: English

Related Subjects

catalysis (homogeneous)
catalysis (heterogeneous)
solar (fuels)
bio-inspired
energy storage (including batteries and capacitors)
hydrogen and fuel cells
charge transport
materials and chemistry by design
synthesis (novel materials)