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

Takashi Kamachi, Tatsunobu Ogata, Eiichirou Mori, Katsuhiro Iura, Norikazu Okuda, Masaki Nagata, Kazunari Yoshizawa

Research output: Contribution to journalArticle

17 Citations (Scopus)

Abstract

Hydrogen peroxide is produced commercially by the sequential hydrogenation and oxidation of anthraquinone (AQ) and tetrahydroanthraquinone (THAQ). The hydrogenation of AQ and THAQ on the Pd(111) surface is investigated with periodic density functional theory (DFT) calculations in this work. Dihydrogen is preferentially adsorbed on the top of a Pd atom, and the produced hydrogen atoms are on two neighboring 3-fold hollow fcc positions. The three benzene rings of AQ are located at bridge sites on the Pd(111) surface. The two carbonyl oxygen atoms of AQ and THAQ successively abstract the surface hydrogen atoms to produce anthrahydroquinone (AHQ) and tetrahydroanthrahydroquinone (THAHQ), respectively. The formation of unwanted byproducts, anthrone (AN), tetrahydroanthrone (THAN), oxanthrone (OAN), and tetrahydro-oxanthrone (THOAN), in the hydrogenation step of the AQ process is also studied to consider the suppression of these byproducts.

Original languageEnglish
Pages (from-to)8748-8754
Number of pages7
JournalJournal of Physical Chemistry C
Volume119
Issue number16
DOIs
Publication statusPublished - Apr 23 2015

Fingerprint

Anthraquinones
anthraquinones
hydrogen peroxide
Hydrogen peroxide
Hydrogen Peroxide
Hydrogenation
hydrogenation
Atoms
Byproducts
Hydrogen
hydrogen atoms
Density functional theory
Benzene
hollow
oxygen atoms
Oxidation
Oxygen
benzene
retarding
density functional theory

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Surfaces, Coatings and Films
  • Physical and Theoretical Chemistry

Cite this

Computational exploration of the mechanism of the hydrogenation step of the anthraquinone process for hydrogen peroxide production. / Kamachi, Takashi; Ogata, Tatsunobu; Mori, Eiichirou; Iura, Katsuhiro; Okuda, Norikazu; Nagata, Masaki; Yoshizawa, Kazunari.

In: Journal of Physical Chemistry C, Vol. 119, No. 16, 23.04.2015, p. 8748-8754.

Research output: Contribution to journalArticle

Kamachi, Takashi ; Ogata, Tatsunobu ; Mori, Eiichirou ; Iura, Katsuhiro ; Okuda, Norikazu ; Nagata, Masaki ; Yoshizawa, Kazunari. / Computational exploration of the mechanism of the hydrogenation step of the anthraquinone process for hydrogen peroxide production. In: Journal of Physical Chemistry C. 2015 ; Vol. 119, No. 16. pp. 8748-8754.
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