Computational studies of photocatalysis with metal–organic frameworks

XP Wu, I Choudhuri, DG Truhlar - Energy & Environmental …, 2019 - Wiley Online Library
Metal–organic frameworks (MOFs) as photocatalysts and photocatalyst supports combine
several advantages of homogeneous and heterogeneous catalyses, including stability, post …

Ceria-based materials for thermocatalytic and photocatalytic organic synthesis

X Huang, K Zhang, B Peng, G Wang, M Muhler… - Acs …, 2021 - ACS Publications
Value-added chemicals, fuels, and pharmaceuticals synthesized by organic transformation
from raw materials via catalytic techniques have attracted enormous attention in the past few …

Accelerated discovery of superoxide-dismutase nanozymes via high-throughput computational screening

Z Wang, J Wu, JJ Zheng, X Shen, L Yan, H Wei… - Nature …, 2021 - nature.com
The activity of nanomaterials (NMs) in catalytically scavenging superoxide anions mimics
that of superoxide dismutase (SOD). Although dozens of NMs have been demonstrated to …

Simultaneous enzyme mimicking and chemical reduction mechanisms for nanoceria as a bio-antioxidant: a catalytic model bridging computations and experiments for …

Z Wang, X Shen, X Gao, Y Zhao - Nanoscale, 2019 - pubs.rsc.org
The bio-antioxidant ability of nanoceria has been mainly ascribed to its ability to mimic
superoxide dismutase (SOD) and catalase (CAT), and its mechanisms are thought to be …

Performance of DFT+U Approaches in the Study of Catalytic Materials

M Capdevila-Cortada, Z Łodziana, N López - ACS Catalysis, 2016 - ACS Publications
Catalytic materials are complex systems that contain different units, typically a carrier and an
active phase. For many reactions, redox-active materials constitute the active phase. Active …

Rational design and synthesis of cerium dioxide-based nanocomposites

H An, L Liu, N Song, H Zhu, Y Tang - Nano Research, 2023 - Springer
Abstract Cerium dioxide (CeO2)-based nanocomposites, as a branch of nanocomposites,
are always constructed from CeO2 combining with other constituents, which exhibit …

CH3-Generating Capability as a Reactivity Descriptor for Metal Oxides in Oxidative Coupling of Methane

Q Zhou, ZQ Wang, Z Li, J Wang, M Xu, S Zou… - ACS …, 2021 - ACS Publications
Methyl radicals (CH3•) are the key intermediates in the heterogeneous–homogeneous
reaction processes of catalytic oxidative coupling of methane (OCM). Here, by applying in …

Concerted oxygen diffusion across heterogeneous oxide interfaces for intensified propane dehydrogenation

S Chen, R Luo, ZJ Zhao, C Pei, Y Xu, Z Lu… - Nature …, 2023 - nature.com
Propane dehydrogenation (PDH) is an industrial technology for direct propylene production
which has received extensive attention in recent years. Nevertheless, existing non-oxidative …

Role of Low-Coordinated Ce in Hydride Formation and Selective Hydrogenation Reactions on CeO2 Surfaces

ZQ Wang, DR Chu, H Zhou, XP Wu, XQ Gong - ACS Catalysis, 2021 - ACS Publications
Catalysts based on ceria exhibit high activity toward selective hydrogenation reactions.
There has been much debate on the catalytic mechanisms, especially on the production of …

Carbonate-mediated Mars–van Krevelen mechanism for CO oxidation on cobalt-doped ceria catalysts: facet-dependence and coordination-dependence

B Liu, W Li, W Song, J Liu - Physical Chemistry Chemical Physics, 2018 - pubs.rsc.org
Carbonate intermediates have been reported to play an active role in CO oxidation over
ceria-based catalysts in recent experimental studies. However, the detailed CO oxidation …