Computational exploration of the mechanism of the hydrogenation step of the anthraquinone process for hydrogen peroxide production

Journal of Physical Chemistry C

Volumn 119, Issue 16, 2015, Pages 8748-8754

  Kamachi, Takashi ^a   Ogata, Tatsunobu ^a   Mori, Eiichirou ^a   Iura, Katsuhiro ^b   Okuda, Norikazu ^b   Nagata, Masaki ^b   Yoshizawa, Kazunari ^a,c  

^a KYUSHU UNIVERSITY   (Japan)

^b MITSUBISHI GAS CHEMICAL COMPANY INC   (Japan)

^c KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC COMPOUNDS; ATOMS; BYPRODUCTS; CHEMICAL PLANTS; COMPUTATION THEORY; HYDROGEN PEROXIDE; HYDROGENATION; KETONES; OXIDATION; PEROXIDES;

ANTHRAHYDROQUINONE; ANTHRAQUINONE (AQ); BRIDGE SITES; CARBONYL OXYGEN ATOMS; COMPUTATIONAL EXPLORATION; HYDROGEN ATOMS; HYDROGEN PEROXIDE PRODUCTION; SURFACE HYDROGEN;

DENSITY FUNCTIONAL THEORY;

EID: 84928561522     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.5b01325     Document Type: Article

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