Effects of co-adsorbed water on different bond cleavages of oxygenates on Pd (111)
KC Chukwu, L Árnadóttir - ACS Catalysis, 2021 - ACS Publications
Experimental studies have shown that co-adsorbates and solvents affect both the activity
and selectivity of heterogeneous catalysts, but how they affect different bond cleavages and …
and selectivity of heterogeneous catalysts, but how they affect different bond cleavages and …
[HTML][HTML] Differences in solvation thermodynamics of oxygenates at Pt/Al2O3 perimeter versus Pt (111) terrace sites
A prominent role of water in aqueous-phase heterogeneous catalysis is to modify free
energies; however, intuition about how is based largely on pure metal surfaces or even …
energies; however, intuition about how is based largely on pure metal surfaces or even …
Water-Mediated Reduction of Aqueous N-Nitrosodimethylamine with Pd
Pd-catalyzed reduction has emerged as a promising treatment strategy to remove the
recalcitrant disinfection byproduct N-nitrosodimethylamine (NDMA). However, the reaction …
recalcitrant disinfection byproduct N-nitrosodimethylamine (NDMA). However, the reaction …
Elucidating energy scaling between atomic and molecular adsorbates in the presence of solvent
Condensed phase reactions have recently attracted increased interest, but principles for
efficiently screening and designing catalyst materials through computations are lacking. In …
efficiently screening and designing catalyst materials through computations are lacking. In …
A density functional theory based elementary reaction mechanism for early steps of Fischer-Tropsch synthesis over cobalt catalyst. 1. Reaction kinetics
A Asiaee, KM Benjamin - Molecular Catalysis, 2017 - Elsevier
Abstract Fischer-Tropsch synthesis (FTS), an efficient process for production of valuable fuel
products from synthesized gas (syngas), has been the subject of many theoretical and …
products from synthesized gas (syngas), has been the subject of many theoretical and …
Bare and functionalized nanodiamonds in aqueous media: A theoretical study
S Aranifard, A Shojaei - Diamond and Related Materials, 2018 - Elsevier
Nanodiamond particles, basically those produced by detonation method, are acquiring
progressive attraction in different fields such as material, biomedical, and environmental …
progressive attraction in different fields such as material, biomedical, and environmental …
Molecular simulation of CO chemisorption on Co (0001) in presence of supercritical fluid solvent: A potential of mean force study
A Asiaee, KM Benjamin - The Journal of Chemical Physics, 2016 - pubs.aip.org
For several decades, heterogeneous catalytic processes have been improved through
utilizing supercritical fluids (SCFs) as solvents. While numerous experimental studies have …
utilizing supercritical fluids (SCFs) as solvents. While numerous experimental studies have …
Differences in Solvation Thermodynamics of Oxygenates at Pt/Al 2O 3 Perimeter Versus Pt(111) Terrace Sites Calculated Under Explicit Liquid Water
A prominent role of water in aqueous phase heterogeneous catalysis is to modify free
energies; however, intuition about how is based largely on pure metal surfaces or even …
energies; however, intuition about how is based largely on pure metal surfaces or even …
Development of Improved Models for Simulating Adsorption Kinetics and Solvation Free Energies of Catalytic Species at Pt (111)/Liquid Water Interfaces
X Zhang - 2021 - search.proquest.com
Aqueous-phase heterogeneous catalysis has many applications, including biomass
reforming, Fischer-Tropsch synthesis, and electrocatalysis. Formulation of accurate kinetic …
reforming, Fischer-Tropsch synthesis, and electrocatalysis. Formulation of accurate kinetic …
Understanding the Aqueous-Phase Adsorption and Hydrogenation of Model Bio-Oil Molecules on Metals and Alloys
I Barth - 2023 - deepblue.lib.umich.edu
Valorization of biomass-derived molecules via aqueous-phase catalytic hydrogenation is a
promising strategy for producing CO2-neutral fuels and chemicals to reduce our reliance on …
promising strategy for producing CO2-neutral fuels and chemicals to reduce our reliance on …