Theoretical modeling of electrochemical proton-coupled electron transfer

RE Warburton, AV Soudackov… - Chemical …, 2022 - ACS Publications
Proton-coupled electron transfer (PCET) plays an essential role in a wide range of
electrocatalytic processes. A vast array of theoretical and computational methods have been …

Current status and perspectives in oxidative, non-oxidative and CO 2-mediated dehydrogenation of propane and isobutane over metal oxide catalysts

T Otroshchenko, G Jiang, VA Kondratenko… - Chemical Society …, 2021 - pubs.rsc.org
Conversion of propane or butanes from natural/shale gas into propene or butenes, which
are indispensable for the synthesis of commodity chemicals, is an important environmentally …

C–H bond activation in light alkanes: a theoretical perspective

Y Wang, P Hu, J Yang, YA Zhu, D Chen - Chemical Society Reviews, 2021 - pubs.rsc.org
Alkanes are the major constituents of natural gas and crude oil, the feedstocks for the
chemical industry. The efficient and selective activation of C–H bonds can convert abundant …

Vanadium-node-functionalized UiO-66: a thermally stable MOF-supported catalyst for the gas-phase oxidative dehydrogenation of cyclohexene

HGT Nguyen, NM Schweitzer, CY Chang, TL Drake… - Acs …, 2014 - ACS Publications
The OH groups on the Zr-based nodes of ultrastable UiO-66 can be metallated with VV ions
in a facile fashion to give the derivative VUiO-66. This metallated MOF exhibits high stability …

Structure–activity relationships in Lewis acid–base heterogeneous catalysis

M Abdelgaid, G Mpourmpakis - ACS Catalysis, 2022 - ACS Publications
Heterogeneous catalysts are the key components in industrial chemical transformations.
Metal oxides are particularly appealing as catalysts owing to their inherent Lewis acid–base …

A Strong Support Effect in Selective Propane Dehydrogenation Catalyzed by Ga(i-Bu)3 Grafted onto γ-Alumina and Silica

KC Szeto, ZR Jones, N Merle, C Rios, A Gallo… - ACS …, 2018 - ACS Publications
The reactions of Ga (i-Bu) 3 (i-Bu= CH2CH (CH3) 2) with the dehydrated and partially
dehydroxylated surfaces of alumina (Al2O3–500) and silica (SiO2–700) were studied by IR …

Size-dependent catalytic activity of supported vanadium oxide species: oxidative dehydrogenation of propane

X Rozanska, R Fortrie, J Sauer - Journal of the American …, 2014 - ACS Publications
Possible reaction pathways for the oxidative dehydrogenation of propane by vanadium
oxide catalysts supported on silica are examined by density functional theory. Monomeric …

Structure–performance relationships for propane dehydrogenation over aluminum supported vanadium oxide

C Xiong, S Chen, P Yang, S Zha, ZJ Zhao… - ACS Catalysis, 2019 - ACS Publications
Supported vanadium oxides serve as a substitutional catalyst for both propane nonoxidative
dehydrogenation (PDH) and oxidative dehydrogenation (ODH), resulting from their …

Dispersed vanadium in three-dimensional dendritic mesoporous silica nanospheres: active and stable catalysts for the oxidative dehydrogenation of propane in the …

XL Xue, WZ Lang, X Yan, YJ Guo - ACS Applied Materials & …, 2017 - ACS Publications
The uniform monodispersed vanadium-doped three-dimensional dendritic mesoporous
silica nanospheres (n V-MSNSs) were successfully synthesized in a heterogeneous oil …

Mechanism for Al2O3 atomic layer deposition on LiMn2O4 from in situ measurements and ab initio calculations

L Chen, RE Warburton, KS Chen, JA Libera… - Chem, 2018 - cell.com
Here, we elucidate the mechanism for Al 2 O 3 atomic layer deposition (ALD) on LiMn 2 O 4
(LMO) cathodes for lithium-ion batteries by using in situ and ex situ experimental …