Results 201 to 210 of about 12,818 (262)

Atomic‐Scale Understanding of Selectivity Control in Nitrate Reduction on Cu(100) Under Acidic and Alkaline Conditions

open access: yesAngewandte Chemie, EarlyView.
A combination of ab initio molecular dynamics simulations and density functional theory calculations clarifies the pH‐dependent origin of the selectivity of nitrate reduction on Cu(100). ABSTRACT We investigate the nitrate reduction reaction (NO3 RR) on the Cu(100) surface using grand‐canonical density functional theory (GC‐DFT) under constant ...
Ebrahim Tayyebi, Kai S. Exner
wiley   +2 more sources

Computationally-Guided Development of Sulfide Solid Electrolyte Powder Coatings for Enhanced Stability and Performance of Solid-State Batteries. [PDF]

open access: yesAdv Sci (Weinh)
Sundar A   +11 more
europepmc   +1 more source

Oxidation State Determines Solvent Structure Around a Manganese–Vanadium Polyoxometalate Water‐Oxidation Catalyst

open access: yesAngewandte Chemie, EarlyView.
Oxidation state controls microsolvation in the polyoxometalate {MnV}n−$\{{\rm MnV}\}^{n-}$ water‐oxidation catalyst in acetonitrile/water mixtures. The reduced species {MnV}3− attracts a highly structured hydration layer even at low water content, preferentially binding terminal V═O sites and excluding acetonitrile, while oxidized species show weaker ...
Simon Tippner   +6 more
wiley   +2 more sources

Mimicking a Light‐Harvesting Complex to Accelerate Photooxidation in Asymmetric Lipid Membrane Nanoreactors

open access: yesAngewandte Chemie International Edition, EarlyView.
Biomimetic liposome nanoreactors mimicking natural light‐harvesting complexes enable efficient photooxidation of NADH. Membrane‐anchored fluorescein transfers energy via FRET to membrane anchored eosin Y, oxidizing NADH. While symmetric membranes show little improvement, asymmetric chromophore distribution enhances photooxidation rates by up to 27 ...
Julian Bösking   +13 more
wiley   +1 more source

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