Hybrid Density Functionals Applied to Complex Solid Catalysts: Successes, Limitations, and Prospects

Catalysis Letters

Volumn 146, Issue 5, 2016, Pages 861-885

  Paier, Joachim ^a  

^a HUMBOLDT UNIVERSITY   (Germany)

Author keywords

Cerium oxide; Computational catalysis; Density functional theory; Electron transfer; Gold adatoms; Magnetite; Methanol oxidation; Support effect; Vanadium oxide

Indexed keywords

CATALYSIS; CERIUM OXIDE; CHEMICAL INDUSTRY; COMPUTATION THEORY; DEHYDROGENATION; DRIERS (MATERIALS); ELECTRONIC STRUCTURE; ENERGY GAP; IRON OXIDES; MAGNETITE; METHANOL; VANADIUM COMPOUNDS;

DEFECT FORMATION ENERGIES; ELECTRON TRANSFER; FUNCTIONAL APPROXIMATION; METHANOL OXIDATION; OXIDATIVE DEHYDROGENATIONS; SUPPORT EFFECTS; VANADIUM OXIDES; WAVE-FUNCTION BASED METHODS;

DENSITY FUNCTIONAL THEORY;

EID: 84961675604     PISSN: 1011372X     EISSN: 1572879X     Source Type: Journal    
DOI: 10.1007/s10562-016-1735-4     Document Type: Review

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