Theoretical insights into the structure and reactivity of the aqueous/metal interface
A review describing recent developments in the theoretical description of molecular and
atomic interactions occurring at the interface between an aqueous solution and a metal …
atomic interactions occurring at the interface between an aqueous solution and a metal …
The progress in understanding the mechanisms of methanol and formic acid electrooxidation on platinum group metals (a review)
OA Petrii - Russian Journal of Electrochemistry, 2019 - Springer
The reactions of electrooxidation of methanol and formic acid pertain to the most important
model electrocatalytic processes and are used in direct low-temperature fuel cells. The …
model electrocatalytic processes and are used in direct low-temperature fuel cells. The …
Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt (111) electrode
We present results of density functional theory calculations on a Pt (111) slab with a bilayer
of water, solvated protons in the water layer, and excess electrons in the metal surface. In …
of water, solvated protons in the water layer, and excess electrons in the metal surface. In …
First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach
A new first-principles computational approach to a charged surface/interface is presented.
The surface is modeled as a slab imposed with boundary conditions to screen the excess …
The surface is modeled as a slab imposed with boundary conditions to screen the excess …
Ligand effects in heterogeneous catalysis and electrochemistry
T Bligaard, JK Nørskov - Electrochimica Acta, 2007 - Elsevier
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Modeling the electrified solid–liquid interface
J Rossmeisl, E Skúlason, ME Björketun… - Chemical Physics …, 2008 - Elsevier
A detailed atomistic model based on density functional theory calculations is presented of
the charged solid–electrolyte interface. Having protons solvated in a water bilayer outside a …
the charged solid–electrolyte interface. Having protons solvated in a water bilayer outside a …
Mechanisms of methanol decomposition on platinum: A combined experimental and ab initio approach
D Cao, GQ Lu, A Wieckowski… - The Journal of …, 2005 - ACS Publications
The dual path mechanism for methanol decomposition on well-defined low Miller index
platinum single crystal planes, Pt (111), Pt (110), and Pt (100), was studied using a …
platinum single crystal planes, Pt (111), Pt (110), and Pt (100), was studied using a …
A model for the pH-dependent selectivity of the oxygen reduction reaction electrocatalyzed by N-doped graphitic carbon
BW Noffke, Q Li, K Raghavachari… - Journal of the American …, 2016 - ACS Publications
Nitrogen-doped graphitic carbon materials have been extensively studied as potential
replacements for Pt-based electrocatalysts for the oxygen reduction reaction (ORR) …
replacements for Pt-based electrocatalysts for the oxygen reduction reaction (ORR) …
Insights into the adsorption/desorption of CO2 and CO on single-atom Fe-nitrogen-graphene catalyst under electrochemical environment
Single-atom metal-nitrogen-graphene (MN-Gra) catalysts are promising materials for
electrocatalytic CO 2 reduction reaction (CO 2 RR). However, theoretical explorations on …
electrocatalytic CO 2 reduction reaction (CO 2 RR). However, theoretical explorations on …
Recent advances in the molecular-level understanding of catalytic hydrogenation and oxidation reactions at metal-aqueous interfaces
Solid-aqueous interfaces and their associated phenomena (adsorption, nucleation,
corrosion, catalysis, etc.) are ubiquitous in a multitude of chemical systems linking various …
corrosion, catalysis, etc.) are ubiquitous in a multitude of chemical systems linking various …