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 …

[HTML][HTML] Differences in solvation thermodynamics of oxygenates at Pt/Al2O3 perimeter versus Pt (111) terrace sites

RAG Carcamo, X Zhang, A Estejab, J Zhou, BJ Hare… - Iscience, 2023 - cell.com
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 …

Water-Mediated Reduction of Aqueous N-Nitrosodimethylamine with Pd

H Ma, S Li, H Wang, WF Schneider - Environmental Science & …, 2019 - ACS Publications
Pd-catalyzed reduction has emerged as a promising treatment strategy to remove the
recalcitrant disinfection byproduct N-nitrosodimethylamine (NDMA). However, the reaction …

Elucidating energy scaling between atomic and molecular adsorbates in the presence of solvent

J Park, LT Roling - AIChE Journal, 2020 - Wiley Online Library
Condensed phase reactions have recently attracted increased interest, but principles for
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 …

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 …

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 …

Differences in Solvation Thermodynamics of Oxygenates at Pt/Al 2O 3 Perimeter Versus Pt(111) Terrace Sites Calculated Under Explicit Liquid Water

RA García Cárcamo, X Zhang, A Estejab, J Zhou… - 2022 - papers.ssrn.com
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 …

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 …

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 …