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

研究成果: Contribution to journalArticle査読

26 被引用数 (Scopus)

抄録

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.

本文言語英語
ページ(範囲)8748-8754
ページ数7
ジャーナルJournal of Physical Chemistry C
119
16
DOI
出版ステータス出版済み - 4 23 2015

All Science Journal Classification (ASJC) codes

  • 電子材料、光学材料、および磁性材料
  • エネルギー(全般)
  • 物理化学および理論化学
  • 表面、皮膜および薄膜

フィンガープリント

「Computational exploration of the mechanism of the hydrogenation step of the anthraquinone process for hydrogen peroxide production」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル