Oxygen tolerance of an in silico-designed bioinspired hydrogen-evolving catalyst in water

Proceedings of the National Academy of Sciences of the United States of America

Volumn 110, Issue 6, 2013, Pages 2017-2022

  Sit, Patrick H L ^a   Car, Roberto ^a,b   Cohen, Morrel H ^a,c   Selloni, Annabella ^a  

^a PRINCETON UNIVERSITY   (United States)

^b Princeton University   (United States)

^c RUTGERS UNIVERSITY   (United States)

Author keywords

Car Parrinello molecular dynamics; Density functional theory; Energy storage; Renewable energy

Indexed keywords

DISSOLVED OXYGEN; DISULFIDE; HYDROGEN; HYDROGENASE; IRON; IRON DISULFIDE; OXYGEN; UNCLASSIFIED DRUG; WATER;

ARTICLE; CATALYST; CHEMICAL REACTION; DENSITY FUNCTIONAL THEORY; DYNAMICS; ELECTRODE; PRIORITY JOURNAL; PROTON TRANSPORT; SIMULATION;

CATALYSIS; HYDROGEN; HYDROGEN-ION CONCENTRATION; HYDROGENASE; IRON-SULFUR PROTEINS; MODELS, BIOLOGICAL; MODELS, CHEMICAL; MOLECULAR DYNAMICS SIMULATION; OXYGEN; PROTONS; RENEWABLE ENERGY; WATER;

EID: 84873435403     PISSN: 00278424     EISSN: 10916490     Source Type: Journal    
DOI: 10.1073/pnas.1215149110     Document Type: Article

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