Origins of complex solvent effects on chemical reactivity and computational tools to investigate them: a review
Solvents are crucial components in specialty chemical and pharmaceutical industries and in
electrochemical and photoelectrochemical processes, and are increasingly being used in …
electrochemical and photoelectrochemical processes, and are increasingly being used in …
Progress in computational and machine‐learning methods for heterogeneous small‐molecule activation
The chemical conversion of small molecules such as H2, H2O, O2, N2, CO2, and CH4 to
energy and chemicals is critical for a sustainable energy future. However, the high chemical …
energy and chemicals is critical for a sustainable energy future. However, the high chemical …
Influence of electrolyte cations on Ni (Fe) OOH catalyzed oxygen evolution reaction
Iron-doped, nickel oxyhydroxide (Ni (Fe) OOH) is one of the best catalysts for the oxygen
evolution reaction (OER) under alkaline conditions. Due to Ni (Fe) OOH's layered structure …
evolution reaction (OER) under alkaline conditions. Due to Ni (Fe) OOH's layered structure …
Adsorption and activation of methane on the (110) surface of rutile-type metal dioxides
Methane strongly adsorbs on the (110) surface of IrO2, a rutile-type metal dioxide. Its C–H
bond is facilely dissociated even below room temperature, as predicted in a few theoretical …
bond is facilely dissociated even below room temperature, as predicted in a few theoretical …
Solvent–adsorbate interactions and adsorbate-specific solvent structure in carbon dioxide reduction on a stepped Cu surface
In this work, the structure of water and its interactions with various carbon dioxide reduction
intermediates adsorbed on a Cu (211) surface is investigated using density functional …
intermediates adsorbed on a Cu (211) surface is investigated using density functional …
Selectivity of the first two glycerol dehydrogenation steps determined using scaling relationships
Glycerol is a byproduct of biodiesel production and an abundant feedstock that can be used
for the synthesis of high-value chemicals. There are many approaches for glycerol …
for the synthesis of high-value chemicals. There are many approaches for glycerol …
Solvation effects on methanol decomposition on Pd (111), Pt (111), and Ru (0001)
Solvation is crucial in many chemical and electrochemical processes related to alcohol
conversion on metal surfaces. Particularly, understanding the dehydrogenation mechanism …
conversion on metal surfaces. Particularly, understanding the dehydrogenation mechanism …
Force field for water over Pt (111): Development, assessment, and comparison
SN Steinmann, R Ferreira De Morais… - Journal of chemical …, 2018 - ACS Publications
Metal/water interfaces are key in many natural and industrial processes, such as corrosion,
atmospheric, or environmental chemistry. Even today, the only practical approach to …
atmospheric, or environmental chemistry. Even today, the only practical approach to …
Synergistic Contribution of the Acidic Metal Oxide–Metal Couple and Solvent Environment in the Selective Hydrogenolysis of Glycerol: A Combined Experimental and …
JJ Varghese, L Cao, C Robertson, Y Yang… - ACS …, 2018 - ACS Publications
Comprehensive mechanistic insights into the aqueous-phase hydrogenolysis of glycerol by
the ReO x–Ir catalyst were obtained by combining density functional theory (DFT) …
the ReO x–Ir catalyst were obtained by combining density functional theory (DFT) …
Molecular mechanisms of methane dry reforming on Co 3 Mo 3 N catalyst with dual sites
The catalytic performance of Co3Mo3N for dry reforming of methane (DRM) was
investigated using periodic density functional theory (DFT). The full mechanism revealed …
investigated using periodic density functional theory (DFT). The full mechanism revealed …