Simulation of phenol formation from benzene with a Pd membrane reactor: Ab initio periodic density functional study

Applied Catalysis A: General

Volumn 258, Issue 1, 2004, Pages 17-23

  Orita, Hideo ^a   Itoh, Naotsugu ^a  

^a NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

Author keywords

Active oxygen atom; Density functional theory; Pd surface; Phenol formation; Reaction energy profile

Indexed keywords

ADSORPTION; BENZENE; CHEMICAL BONDS; CHEMICAL REACTORS; COMPUTATIONAL METHODS; COMPUTER SIMULATION; ENERGY GAP; OXIDATION; OXYGEN; PALLADIUM; PERSONAL COMPUTERS; POLARIZATION; PROBABILITY DENSITY FUNCTION; SCANNING TUNNELING MICROSCOPY;

ACTIVE OXYGEN ATOMS; PD SURFACES; PHENOL FORMATION; REACTION ENERGY PROFILES;

PHENOLS;

EID: 0742321837     PISSN: 0926860X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.apcata.2003.08.001     Document Type: Article

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