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Articles by Stephan Steinmann
Grand-Canonical DFT Study of the Electroreduction of CO 2 Catalyzed by MoS 2 : Highlighting the Kinetics of C−O Scission and C−C Coupling Steps Click to copy article link Article link copied!
Abstract Click to copy section linkSection link copied! The electrochemical reduction of CO2 (CO2RR) is a promising strategy for mitigating climate change and producing valuable fuels and chemicals, yet its efficiency and selectivity remain major challenges. This study provides thermodynamic and kinetic insights into CO2RR catalyzed by the sulfur edge of MoS2 under acidic conditions using grand-canonical density functional theory.
Unraveling the Effects of Fe Incorporation on High-Performance Water-Splitting Photoanodes
Journal of the American Chemical Society Cite this: J. Am. Chem. Soc. 2026, XXXX, XXX Click to copy citationCitation copied! . This publication is licensed under CC-BY 4.0 . You are free to share (copy and redistribute) this article in any medium or format and to adapt (remix, transform, and build upon) the material for any purpose, even commercially within the parameters below: Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator.
Oxidative uptake of Ce by oceanic ferromanganese crusts and implications for paleoredox estimates using Ce isotopes - Communications Earth & Environment
Abstract The oxidative enrichment and isotopic fractionation of cerium (Ce) in contact with vernadite (δ-MnO2) serve as a proxy for past redox conditions in both terrestrial and marine environments. However, the molecular processes that govern the scavenging of Ce from the dissolved 3+ to the insoluble 4+ oxidation states remain obscure. Adsorption experiments on synthetic δ-MnO2 suggest that aqueous Ce(III) precipitates as ceric hydroxide (Ce(OH)4), an unknown mineral.
Oxygen evolution reaction on IrO2(110) is governed by Walden-type mechanisms - Nature Communications
Abstract Oxygen evolution reaction (OER) is a key process for sustainable energy, although renewable sources require the use of proton exchange membrane electrolyzers, with IrO2-based materials being the gold standard under anodic polarization conditions. However, even for the (110) facet of a single-crystalline IrO2 model electrode, the reaction mechanism is not settled yet due to contradictory reports in literature.
Aromatic amines boost electrolysis - Nature Energy
The slow kinetics of hydrogen evolution in alkaline solutions limit the current density of alkaline electrolysers. Research now demonstrates that the addition of aromatic amines to the electrolyte enhances alkaline hydrogen evolution, a strategy that is readily applicable to existing electrolysers.
Unraveling the Oxidation Kinetics Through Electronic Structure Regulation of MnCo2O4.5@Ni3S2 p–n Junction for Urea‐Assisted Electrocatalytic Activity
Conflict of Interest The authors declare no conflict of interest. Supporting Information Filename Description smll202311548-sup-0001-SuppMat.docx3.1 MB Supporting Information References 1a) , , , , , , Small 2022, 18, 2103326; b) , , Korean J. Chem. Eng. 2023, 40, 1401; c) , , , , , , , , , , Korean J. Chem. Eng. 2023, 40, 2751; d) , , , , , , Small 2023, 19, 2300963. 2a) , , , , , , J. Colloid Interface Sci. 2022, 618, 196; b) , , , , Int. J. Hydrogen Energy 2022, 47, 25595; c) , , , , J. Mater. Chem.
Electrocatalytic Reduction Mechanisms of CO2 on MoS2 Edges Using Grand-Canonical DFT: From CO2 Adsorption to HCOOH or CO
Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Phys. Chem. C 2024, XXXX, XXX Terms & Conditions Most electronic Supporting Information files are available without a subscription to ACS Web Editions. Such files may be downloaded by article for research use (if there is a public use license linked to the relevant article, that license may permit other uses).
Modeling the polychromism of oxide minerals: The case of alexandrite and cordierite
1 INTRODUCTION The quantum chemical modeling of spectroscopic properties in condensed phase is a challenging task since it requires the association of different computational approaches. Until recently, very few quantum chemical methods able to describe excited states were implemented with periodic boundary conditions (PBC). For a long time, the only accurate method to perform excited state calculations under PBC has been GW post-DFT calculations in combination with the Bethe-Salpeter equation.
One-Step Electrocatalytic Approach Applied to the Synthesis of β-Propiolactones from CO2 and Dienes
β-Lactones are common substructures in a variety of natural products and drugs, and they serve as versatile synthetic intermediates in the production of valuable chemical derivatives. Traditional β-lactone synthesis relies on laborious multi-step synthetic methods that use toxic compounds, sophisticated catalysts, expensive, and/or reactive chemicals.
In-depth theoretical understanding of the chemical interaction of aromatic compounds with a gold nanoparticle
In-depth theoretical understanding of the chemical interaction of aromatic compounds with a gold nanoparticle† Rika Tandiana,a Cécile Sicard-Roselli,a Nguyen-Thi Van-Oanh, a Stephan Steinmann b and Carine Clavaguéra *a Abstract Gold Nanoparticles (GNPs), owing to their unique properties and versatile preparation strategy, have been demonstrated to exhibit promising applications in diverse fields, which include bio-sensors, catalysts, nanomedicines and radiotherapy.
Same ligand, three first-row metals: comparing M-amido bifunctional reactivity (Mn, Fe, Co)
Same ligand, three first-row metals: comparing M-amido bifunctional reactivity (Mn, Fe, Co)† The bifunctional reactivity of three metal SNS (bis)amido complexes was computationally assessed by comparing the nucleophilicity of the M–Namido donor (Mn, Fe, Co). Hirshfeld charges identified the Mn–Namido donor as most nucleophilic and Fe as most electrophilic metal.
Revisiting the atomistic structures at the interface of Au(111) electrode-sulfuric acid solution
Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Am. Chem. Soc. 2020, XXXX, XXX RETURN TO JUST ACCEPTED MANUSCRIPTSPREVArticleNEXT Yuan Fang Songyuan Ding Meng Zhang Stephan N. Steinmann Ren Hu Bingwei Mao Juan Miguel Feliu Zhongqun Tian LEARN ABOUT THESE METRICS Article Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals.
Mononuclear Fe in N-doped carbon: computational elucidation of active sites for electrochemical oxygen reduction and oxygen evolution reactions
Mononuclear Fe in N-doped carbon: computational elucidation of active sites for electrochemical oxygen reduction and oxygen evolution reactions Non-precious metal catalysts are well investigated in electrocatalysis. Fe and N co-doped carbon (Fe-N-C) catalysts have drawn a great attention due to their low cost and good performance in oxygen reduction reaction (ORR) and recently in oxygen evolution reaction (OER).
Challenges in Calculating the Bandgap of Triazine-Based Carbon Nitride Structures
Graphitic carbon nitrides form a popular family of materials, particularly as photoharvesters in photocatalytic water splitting cells. Recently, relatively ordered g-C N and g-C N H were characterized by X-Ray diffraction and their ability to photogenerate excitons was subsequently estimated using Density Functional Theory.
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