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 · Tue Nov 09 00:00:00 EST 2010 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/jp106800n· OSTI ID:1383868

Chen, Shentan; Raugei, Simone; Rousseau, Roger; Dupuis, Michel; Bullock, R. Morris

• 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: 1383868
• Journal Information: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Vol. 114, Issue 48; Related Information: CME partners with Pacific Northwest National Laboratory (lead); University of Illinois, Urbana-Champaign; Pennsylvania State University; University of Washington; University of Wyoming; ISSN 1089-5639
• Publisher: American Chemical Society
• 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)