Mounting a hydrogenase analog on calixarenes - Designing a nature-inspired solid state catalyst for fuel cells by density functional theory

Surface and Interface Analysis

Volumn 40, Issue 6-7, 2008, Pages 1092-1097

  Dy, Eben Sy ^a   Kasai, Hideaki ^a   Redshaw, Carl ^b   Pickett, Christopher J ^b  

^a OSAKA UNIVERSITY   (Japan)

^b UNIVERSITY OF EAST ANGLIA   (United Kingdom)

Author keywords

Calixarene; Density functional calculations; Fe only hydrogenase; Fuel cell catalyst

Indexed keywords

AROMATIC COMPOUNDS; CATALYSIS; DIRECT ENERGY CONVERSION; ELECTRIC BATTERIES; ELECTROCHEMISTRY; ELECTROLYTIC REDUCTION; FUEL CELLS; HYDROGEN; IRON; MOLECULAR MODELING; MOLECULAR ORBITALS; NONMETALS; PHENOLS; PLATINUM; PROBABILITY DENSITY FUNCTION; ROCKETS; SOLID OXIDE FUEL CELLS (SOFC); SULFUR;

ACTIVE SITES; CALIX ARENES; CURRENT STATE; DENSITY FUNCTIONAL CALCULATIONS; DENSITY-FUNCTIONAL (DF); ELECTRON CHAIN; HIGHEST-OCCUPIED MOLECULAR ORBITAL (HOMO); HYDROGENASE; HYDROGENASE ACTIVE SITE; HYDROGENASES; LOWEST UN OCCUPIED MOLECULAR ORBITAL (LUMO); MACROCYCLE; POLYMER ELECTROLYTE FUEL CELL (PEFC); POWER GENERATORS; SOLID STATES;

DENSITY FUNCTIONAL THEORY;

EID: 47749113668     PISSN: 01422421     EISSN: 10969918     Source Type: Journal    
DOI: 10.1002/sia.2850     Document Type: Conference Paper

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