Mechanistic Investigation of Benzene Esterification by KCO/TiO: the Catalytic Role of the Multifunctional Interface
Overview
Overview
Journal
Chem Commun (Camb)
Publisher
Royal Society of Chemistry
Specialty
Chemistry
Date
2021 Jul 26
PMID
34308941
Citations
1
Authors
Affiliations
Affiliations
Soon will be listed here.
Abstract
Potassium carbonate dispersed over a defective TiO2 support (K2CO3/TiO2) is an efficient catalyst for benzene esterification with CO2 and CH3OH. Density functional theory calculations reveal that this unique catalytic reactivity originates from the cooperation of the Ti3+/K+ surface sites. The K2CO3 promotor steers the stabilization of surface intermediates thus preventing catalyst deactivation.
Citing Articles
Solvent-mediated outer-sphere CO electro-reduction mechanism over the Ag111 surface.
Sinha V, Khramenkova E, Pidko E Chem Sci. 2022; 13(13):3803-3808.
PMID: 35432905 PMC: 8966634. DOI: 10.1039/d1sc07119j.
References
1.
Hepburn C, Adlen E, Beddington J, Carter E, Fuss S, Mac Dowell N
. The technological and economic prospects for CO utilization and removal. Nature. 2019; 575(7781):87-97.
DOI: 10.1038/s41586-019-1681-6.
View
2.
Grimme S, Ehrlich S, Goerigk L
. Effect of the damping function in dispersion corrected density functional theory. J Comput Chem. 2011; 32(7):1456-65.
DOI: 10.1002/jcc.21759.
View
3.
Luo J, Preciado S, Xie P, Larrosa I
. Carboxylation of Phenols with CO2 at Atmospheric Pressure. Chemistry. 2016; 22(20):6798-802.
DOI: 10.1002/chem.201601114.
View
4.
Kresse , Furthmuller
. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B Condens Matter. 1996; 54(16):11169-11186.
DOI: 10.1103/physrevb.54.11169.
View
5.
Xiao D, Chant E, Frankhouser A, Chen Y, Yau A, Washton N
. A closed cycle for esterifying aromatic hydrocarbons with CO and alcohol. Nat Chem. 2019; 11(10):940-947.
DOI: 10.1038/s41557-019-0313-y.
View