Computational methods in heterogeneous catalysis
The unprecedented ability of computations to probe atomic-level details of catalytic systems
holds immense promise for the fundamentals-based bottom-up design of novel …
holds immense promise for the fundamentals-based bottom-up design of novel …
Influence of solvent structure and hydrogen bonding on catalysis at solid–liquid interfaces
Solvent molecules interact with reactive species and alter the rates and selectivities of
catalytic reactions by orders of magnitude. Specifically, solvent molecules can modify the …
catalytic reactions by orders of magnitude. Specifically, solvent molecules can modify the …
Advances in understanding the selective hydrogenolysis of biomass derivatives
Biomass has attracted great attention as an alternative to petrochemicals for the production
of valuable chemicals and fuels. Hydrogenolysis reactions over heterogeneous catalysts …
of valuable chemicals and fuels. Hydrogenolysis reactions over heterogeneous catalysts …
Solvent effects on catalytic reactions and related phenomena at liquid-solid interfaces
Catalytic reactions involve the direct interaction of reactants, intermediates and products with
the catalyst surface. We not only need to control the atomic structure and electronic …
the catalyst surface. We not only need to control the atomic structure and electronic …
Computational chemistry for water-splitting electrocatalysis
L Miao, W Jia, X Cao, L Jiao - Chemical Society Reviews, 2024 - pubs.rsc.org
Electrocatalytic water splitting driven by renewable electricity has attracted great interest in
recent years for producing hydrogen with high-purity. However, the practical applications of …
recent years for producing hydrogen with high-purity. However, the practical applications of …
pH-Induced selective electrocatalytic hydrogenation of furfural on Cu electrodes
L Zhou, Y Li, Y Lu, S Wang, Y Zou - Chinese Journal of Catalysis, 2022 - Elsevier
The efficient and selective electrocatalytic hydrogenation (ECH) of furfural is considered a
green strategy for achieving biomass-derived high-value chemicals. Regulating an aqueous …
green strategy for achieving biomass-derived high-value chemicals. Regulating an aqueous …
Sustainable biomass hydrodeoxygenation in biphasic systems
H Wei, Z Wang, H Li - Green Chemistry, 2022 - pubs.rsc.org
Biomass and its derivatives require upgrades to produce high-quality liquid fuels and bulk
chemicals by reducing their oxygen functionalities comparable to petroleum resources …
chemicals by reducing their oxygen functionalities comparable to petroleum resources …
Boosting 3-acetamido-5-acetylfuran production from N-acetyl-D-glucosamine in γ-valerolactone by a dissolution-dehydration effect
X Ji, J Kou, G Gözaydın, X Chen - Applied Catalysis B: Environmental, 2024 - Elsevier
Chitin biorefinery offers a unique opportunity to sustainably produce highly-valued
organonitrogen compounds such as the versatile pharmaceutical precursor 3-acetamido-5 …
organonitrogen compounds such as the versatile pharmaceutical precursor 3-acetamido-5 …
Structure and solvation of confined water and water–ethanol clusters within microporous Brønsted acids and their effects on ethanol dehydration catalysis
Aqueous-phase reactions within microporous Brønsted acids occur at active centers
comprised of water-reactant-clustered hydronium ions, solvated within extended hydrogen …
comprised of water-reactant-clustered hydronium ions, solvated within extended hydrogen …
Kinetic model assessment for the synthesis of γ-valerolactone from n-butyl levulinate and levulinic acid hydrogenation over the synergy effect of dual catalysts Ru/C …
J Delgado, WNV Salcedo, G Bronzetti… - Chemical Engineering …, 2022 - Elsevier
The production of platform molecules from the valorization of lignocellulosic biomass is
increasing. Among these plateform molecules, γ-valerolactone (GVL) is a promising one and …
increasing. Among these plateform molecules, γ-valerolactone (GVL) is a promising one and …