Towards operando computational modeling in heterogeneous catalysis
L Grajciar, CJ Heard, AA Bondarenko… - Chemical Society …, 2018 - pubs.rsc.org
An increased synergy between experimental and theoretical investigations in
heterogeneous catalysis has become apparent during the last decade. Experimental work …
heterogeneous catalysis has become apparent during the last decade. Experimental work …
Advances in the design of nanostructured catalysts for selective hydrogenation
Selective hydrogenations lay at the heart of many industrial processes. The archetypal
catalysts for this class of reactions are generally prepared by 'metal poisoning'strategies: the …
catalysts for this class of reactions are generally prepared by 'metal poisoning'strategies: the …
Theoretical insights into the surface physics and chemistry of redox-active oxides
Redox-active oxides find use in many applications, including catalysts, photovoltaic devices,
self-cleaning glasses, chemical sensors and electronic components. Their utility derives …
self-cleaning glasses, chemical sensors and electronic components. Their utility derives …
Oxidation of reduced ceria by incorporation of hydrogen
The interaction of hydrogen with reduced ceria (CeO2− x) powders and CeO2− x (111) thin
films was studied using several characterization techniques including TEM, XRD, LEED …
films was studied using several characterization techniques including TEM, XRD, LEED …
Metal-free ceria catalysis for selective hydrogenation of crotonaldehyde
Z Zhang, ZQ Wang, Z Li, WB Zheng, L Fan… - ACS …, 2020 - ACS Publications
Selective hydrogenation of α, β-unsaturated aldehydes to unsaturated alcohols is important
for the synthesis of fine chemicals, yet very challenging. Herein, we reported a metal-free …
for the synthesis of fine chemicals, yet very challenging. Herein, we reported a metal-free …
Direct neutron spectroscopy observation of cerium hydride species on a cerium oxide catalyst
Ceria has recently shown intriguing hydrogenation reactivity in catalyzing alkyne selectively
to alkenes. However, the mechanism of the hydrogenation reaction, especially the activation …
to alkenes. However, the mechanism of the hydrogenation reaction, especially the activation …
CO Oxidation on Au/TiO2: Condition-Dependent Active Sites and Mechanistic Pathways
We present results of ab initio electronic structure and molecular dynamics simulations
(AIMD), as well as a microkinetic model of CO oxidation catalyzed by TiO2 supported Au …
(AIMD), as well as a microkinetic model of CO oxidation catalyzed by TiO2 supported Au …
Toward an Understanding of Selective Alkyne Hydrogenation on Ceria: On the Impact of O Vacancies on H2 Interaction with CeO2(111)
Ceria (CeO2) has recently been found to be a promising catalyst in the selective
hydrogenation of alkynes to alkenes. This reaction occurs primarily on highly dispersed …
hydrogenation of alkynes to alkenes. This reaction occurs primarily on highly dispersed …
Ab initio molecular dynamics with enhanced sampling in heterogeneous catalysis
Ab initio molecular dynamics simulations combined with enhanced sampling techniques are
becoming widespread methods to investigate chemical phenomena in catalytic systems …
becoming widespread methods to investigate chemical phenomena in catalytic systems …
Reactivity descriptors for ceria in catalysis
M Capdevila-Cortada, G Vilé, D Teschner… - Applied Catalysis B …, 2016 - Elsevier
Ceria has been very successfully employed in oxidation catalysis, whereas its application in
other reactions has been less intensively investigated. The catalytic activity of ceria can be …
other reactions has been less intensively investigated. The catalytic activity of ceria can be …