Hydrogenolysis and β–elimination mechanisms for C S bond scission of dibenzothiophene on CoMoS edge sites
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Catalysis"
DOI: 10.1016/j.jcat.2021.01.030
Abstract: Abstract Unraveling the mechanisms of hydrodesulfurization (HDS) of dibenzothiophene (DBT) and the corresponding active sites represents a scientific challenge to improve the intrinsic performances of Co-promoted MoS2 (CoMoS) catalysts. By using density functional theory calculations,… read more here.
Keywords: comos; bond scission; dibenzothiophene; elimination ... See more keywords
Hydrolysis of Acetamide on Low-Index CeO2 Surfaces: Ceria as a Deamidation and General De-esterification Catalyst
Sign Up to like & getrecommendations! Published in 2022 at "ACS Catalysis"
DOI: 10.1021/acscatal.2c02514
Abstract: Using DFT calculations and acetamide as the main example, we show that ceria is a potential catalyst for the hydrolysis of amide and similar bonds. The overall reaction is endergonic in the gas phase, yielding… read more here.
Keywords: catalyst; hydrolysis; catalyst hydrolysis; bond scission ... See more keywords
Enhancing C–C Bond Scission for Efficient Ethanol Oxidation using PtIr Nanocube Electrocatalysts
Sign Up to like & getrecommendations! Published in 2019 at "ACS Catalysis"
DOI: 10.1021/acscatal.9b02039
Abstract: Ethanol is a green, sustainable, and high-energy-density liquid fuel that holds great promise for direct liquid fuel cells (DLFCs). However, it remains highly challenging to develop electrocatalysts that selectively promote the C–C bond scission for… read more here.
Keywords: ethanol oxidation; bond scission; enhancing bond;
Mechanochemical bond scission for the activation of drugs
Sign Up to like & getrecommendations! Published in 2021 at "Nature Chemistry"
DOI: 10.1038/s41557-020-00624-8
Abstract: Pharmaceutical drug therapy is often hindered by issues caused by poor drug selectivity, including unwanted side effects and drug resistance. Spatial and temporal control over drug activation in response to stimuli is a promising strategy… read more here.
Keywords: force induced; drug; bond scission; activation ... See more keywords
Trends in C–O and N–O bond scission on rutile oxides described using oxygen vacancy formation energies†
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Science"
DOI: 10.1039/d0sc00534g
Abstract: Reactivity trends on transition metals can generally be understood through the d-band model, but no analogous theory exists for transition metal oxides. This limits the generality of analyses in oxide-based catalysis and surface chemistry and… read more here.
Keywords: oxygen; oxygen vacancy; trends bond; transition ... See more keywords
Photocatalytic reductive C-O bond scission promoted by low-work-function Cd single atoms and clusters.
Sign Up to like & getrecommendations! Published in 2023 at "Chemical communications"
DOI: 10.1039/d2cc06649a
Abstract: C-O bond scission via photocatalysis is an important step in biomass depolymerization. Here, we demonstrate the scission of strong ether C-O bonds promoted by low-work-function Cd single atoms and clusters. Their loading on ZnS benefits… read more here.
Keywords: scission; work function; promoted low; low work ... See more keywords
Shock response of 1,3,5-trinitroperhydro-1,3,5-triazine (RDX): The C-N bond scission studied by molecular dynamics simulations
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Applied Physics"
DOI: 10.1063/1.5005804
Abstract: The shock response has a great influence on the design, synthesis, and application of energetic materials in both industrial and military areas. Therefore, the initial decomposition mechanism of bond scission at the atomistic level of… read more here.
Keywords: molecular dynamics; bond; rdx; bond scission ... See more keywords
Machine learning quantum-chemical bond scission in thermosets under extreme deformation
Sign Up to like & getrecommendations! Published in 2023 at "Applied Physics Letters"
DOI: 10.1063/5.0150085
Abstract: Despite growing interest in polymers under extreme conditions, most atomistic molecular dynamics simulations cannot describe the bond scission events underlying failure modes in polymer networks undergoing large strains. In this work, we propose a physics-based… read more here.
Keywords: quantum chemical; machine learning; bond scission; bond ... See more keywords