First Principles Calculations on Oxide-Based Heterogeneous Catalysts and Photocatalysts: Problems and Advances

Catalysis Letters

Volumn 145, Issue 1, 2015, Pages 80-94

  Pacchioni, Gianfranco ^a  

^a UNIVERSITY OF MILANO BICOCCA   (Italy)

Author keywords

Band alignment; Band gap; DFT; Hybrid functionals; Reaction energies

Indexed keywords

ALIGNMENT; CALCULATIONS; CATALYSIS; DISPERSIONS; ENERGY GAP; PHOTOCATALYSIS; PHOTOCATALYSTS; SURFACE REACTIONS; URANIUM;

BAND ALIGNMENTS; CONDUCTION-BAND MINIMUM; EXCHANGE-CORRELATION FUNCTIONALS; FIRST-PRINCIPLES CALCULATION; HETEROGENEOUS CATALYST; HYBRID FUNCTIONALS; REACTION ENERGY; TRANSITION STATE STRUCTURE;

DENSITY FUNCTIONAL THEORY;

EID: 84931274272     PISSN: 1011372X     EISSN: 1572879X     Source Type: Journal    
DOI: 10.1007/s10562-014-1386-2     Document Type: Article

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