Unraveling the structure sensitivity in methanol conversion on CeO2: A DFT + U study

Journal of Catalysis

Volumn 327, Issue , 2015, Pages 58-64

  Capdevila Cortada, Marçal ^a   García Melchor, Max ^a,b   López, Núria ^a  

^a INSTITUTE OF CHEMICAL RESEARCH OF CATALONIA ICIQ   (Spain)

^b SLAC NATIONAL ACCELERATOR LABORATORY   (United States)

Author keywords

CeO2; Dehydrogenation; DFT; Formaldehyde oxidation; H2 formation; Methanol oxidation; Reaction mechanisms; Structure sensitivity

Indexed keywords

CERIUM OXIDE; DEHYDROGENATION; FORMALDEHYDE; METHANOL;

FORMALDEHYDE OXIDATION; H2 FORMATION; METHANOL OXIDATION; REACTION MECHANISM; STRUCTURE SENSITIVITY;

DENSITY FUNCTIONAL THEORY;

EID: 84929991457     PISSN: 00219517     EISSN: 10902694     Source Type: Journal    
DOI: 10.1016/j.jcat.2015.04.016     Document Type: Article

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