Application of Si-doped graphene as a metal-free catalyst for decomposition of formic acid: A theoretical study

International Journal of Quantum Chemistry

Volumn 115, Issue 17, 2015, Pages 1153-1160

  Esrafili, Mehdi D ^a   Nurazar, Roghaye ^a   Vessally, Esmail ^b  

^a UNIVERSITY OF MARAGHEH   (Iran)

^b PAYAME NOOR UNIVERSITY   (Iran)

Author keywords

adsorption; DFT; formic acid; mechanism; Si doped graphene

Indexed keywords

ACTIVATION ENERGY; ADSORPTION; CATALYSTS; CHEMICAL BONDS; DEHYDRATION; DEHYDROGENATION; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; FORMIC ACID; MECHANISMS; SILICON; SILICON COMPOUNDS;

ACTIVATION BARRIERS; ADSORPTION ENERGIES; CATALYTIC DECOMPOSITION; CHARGE DENSITY DIFFERENCE; METAL-FREE CATALYSTS; RATE DETERMINING STEP; RATE-CONTROLLING STEPS; THEORETICAL STUDY;

GRAPHENE;

EID: 84929879732     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.24942     Document Type: Article

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