2 research outputs found
Computational Exploration of the Mechanism of the Hydrogenation Step of the Anthraquinone Process for Hydrogen Peroxide Production
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