Kai S. Exner
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View article: Nitrogen embedding enhances stability and activity of single-atom motifs of MXenes under anodic polarization
Nitrogen embedding enhances stability and activity of single-atom motifs of MXenes under anodic polarization Open
MXenes undergo water-mediated surface reconstruction under anodic polarization and spontaneously form single-atom centers, reminiscent of single-atom catalysts (SAC), which exhibit great potential for the oxygen evolution reaction (OER). Y…
View article: Nitrogen Allotrope N6 Enables Electrocatalytic Ammonia Synthesis under Anodic Polarization
Nitrogen Allotrope N6 Enables Electrocatalytic Ammonia Synthesis under Anodic Polarization Open
Electrocatalytic ammonia synthesis using N 2 as reactant is hampered by the low Faradaic efficiency due to the competing hydrogen evolution reaction under cathodic potential conditions. This limitation can be overcome by exchanging N 2 for…
View article: Mechanistic Understanding of Laser‐Induced Defect Engineering of Anisotropic Cobalt Oxide Spinel Platelets in Water
Mechanistic Understanding of Laser‐Induced Defect Engineering of Anisotropic Cobalt Oxide Spinel Platelets in Water Open
In this study, we employ the pulsed laser defect engineering in liquid (PUDEL) to tailor the surface properties of cobalt (II, III) oxide (Co 3 O 4 ) platelets grown in the < 111 > direction. By varying the laser intensity and pulse number…
View article: Trends in Oxygen Evolution Reaction Activity and Limiting Steps for Different Active Sites on Co<sub>3</sub>O<sub>4</sub>(001)
Trends in Oxygen Evolution Reaction Activity and Limiting Steps for Different Active Sites on Co<sub>3</sub>O<sub>4</sub>(001) Open
Cobalt spinel (Co 3 O 4 ) is a dynamically restructuring catalyst under oxygen evolution reaction (OER) conditions. So far, little is known about the mechanistic complexity of the OER at different active sites of Co 3 O 4 at the atomic lev…
View article: Statistical Approach to the Free‐Energy Diagram of the Nitrogen Reduction Reaction on Mo<sub>2</sub>C MXene
Statistical Approach to the Free‐Energy Diagram of the Nitrogen Reduction Reaction on Mo<sub>2</sub>C MXene Open
Accurate free‐energy landscapes are essential for understanding electrocatalytic processes, especially those involving proton–coupled electron transfer. While density functional theory (DFT) is widely used to model such reactions, it often…
View article: Identification of Ni–N<sub>4</sub> Active Sites in Atomically Dispersed Ni Catalysts for Efficient Chlorine Evolution Reaction
Identification of Ni–N<sub>4</sub> Active Sites in Atomically Dispersed Ni Catalysts for Efficient Chlorine Evolution Reaction Open
Chlorine (Cl2) is one of the most important chemicals in the chemical industry, which is primarily produced by the electrochemical chlorine evolution reaction (CER) in the chlor-alkali process. While platinum-group metal (PGM)-based dimens…
View article: Unraveling the role of Fe and Ni in oxygen evolution reaction on pentlandite using three generations of computational surface models
Unraveling the role of Fe and Ni in oxygen evolution reaction on pentlandite using three generations of computational surface models Open
Oxygen evolution reaction (OER) – 2H2O → O2 + 4H+ + 4e− – remains the primary bottleneck in electrochemical water splitting for green hydrogen production. Pentlandite, a bimetallic chalcogenide mineral, has recently shown promise under alk…
View article: Compositional Engineering of Ti<sub>3</sub>C<sub>2</sub>T<sub><i>x</i></sub> MXene-NiMoO<sub>4</sub> Hybrid Nanostructures for Enhanced Electrocatalytic Water Oxidation
Compositional Engineering of Ti<sub>3</sub>C<sub>2</sub>T<sub><i>x</i></sub> MXene-NiMoO<sub>4</sub> Hybrid Nanostructures for Enhanced Electrocatalytic Water Oxidation Open
A critical step in realizing the vision of green hydrogen through water splitting is to design oxygen evolution reaction (OER) catalysts that showcase a good balance of activity and stability. This work reports the compositional tuning of …
View article: Nitrogen Embedding Enhances Stability and Activity of Single-Atom Motifs of MXenes under Anodic Polarization
Nitrogen Embedding Enhances Stability and Activity of Single-Atom Motifs of MXenes under Anodic Polarization Open
MXenes undergo water-mediated surface reconstruction under anodic polarization and spontaneously form single-atom centers, which are reminiscent of single-atom catalysts (SAC) and exhibit great potential for the oxygen evolution reaction (…
View article: Oxygen evolution reaction on IrO2(110) is governed by Walden-type mechanisms
Oxygen evolution reaction on IrO2(110) is governed by Walden-type mechanisms Open
Oxygen evolution reaction (OER) is a key process for sustainable energy, although renewable sources require the use of proton exchange membrane electrolyzers, with IrO 2 -based materials being the gold standard under anodic polarization co…
View article: Intermetallic Platinum‐Calcium Alloy Breaks the Activity‐Stability Trade‐Off in Fuel Cell for Enhanced Performance
Intermetallic Platinum‐Calcium Alloy Breaks the Activity‐Stability Trade‐Off in Fuel Cell for Enhanced Performance Open
The realization of proton exchange membrane fuel cell (PEMFC) as a replacement for combustion engines and batteries in transportation applications demands a catalyst that is not only active but also highly stable throughout the vehicle's l…
View article: Stability of Single-Atom Centers of MXenes under Anodic Polarization Conditions
Stability of Single-Atom Centers of MXenes under Anodic Polarization Conditions Open
MXenesfew-layered two-dimensional transition metal carbides and nitridesare a promising class of materials for energy conversion and storage. Only recently, it was predicted that the basal planes of MXenes reconstruct under positive bias…
View article: Unveiling selectivity trends for CO2 reduction reaction over Ti3C2Tx MXene: The key role of less-stable intermediate states and coadsorbates
Unveiling selectivity trends for CO2 reduction reaction over Ti3C2Tx MXene: The key role of less-stable intermediate states and coadsorbates Open
The electrochemical conversion of carbon dioxide via the CO2 reduction reaction (CO2RR) is an attractive strategy for the production of value-added chemicals. However, the CO2RR suffers from a selectivity problem due to the large number of…
View article: Conventional versus Unconventional Oxygen Reduction Reaction Intermediates on Single Atom Catalysts
Conventional versus Unconventional Oxygen Reduction Reaction Intermediates on Single Atom Catalysts Open
The oxygen reduction reaction (ORR) stands as a pivotal process in electrochemistry, finding applications in various energy conversion technologies such as fuel cells, metal-air batteries, and chlor-alkali electrolyzers. Hereby, a comprehe…
View article: Trends in competing oxygen and chlorine evolution reactions over electrochemically formed single-atom centers of MXenes
Trends in competing oxygen and chlorine evolution reactions over electrochemically formed single-atom centers of MXenes Open
Single-atom catalysts (SACs) have garnered widespread attention in the catalysis community due to their ability to catalyze transformations relevant to energy conversion and storage with high activity and selectivity and maximum atomic eff…
View article: Atomic-scale insights into the oxygen evolution reaction on hematite: a detailed mechanistic investigation of different surface coverages
Atomic-scale insights into the oxygen evolution reaction on hematite: a detailed mechanistic investigation of different surface coverages Open
The oxygen evolution reaction (OER)—2H 2 O → O 2 + 4H + + 4e − —is the limiting half-cell reaction in the electrochemical water splitting process for the production of green hydrogen.
View article: Unveiling selectivity trends for CO <sub>2</sub> reduction reaction over Ti <sub>3</sub> C <sub>2</sub> T <sub> <i>x</i> </sub> MXene: the key role of less-stable intermediate states and coadsorbates
Unveiling selectivity trends for CO <sub>2</sub> reduction reaction over Ti <sub>3</sub> C <sub>2</sub> T <sub> <i>x</i> </sub> MXene: the key role of less-stable intermediate states and coadsorbates Open
Less-stable intermediate states open new reaction channels and must be included in the analysis of free-energy diagrams to correctly capture selectivity trends.
View article: Design Criteria for Active and Selective Catalysts in the Nitrogen Oxidation Reaction
Design Criteria for Active and Selective Catalysts in the Nitrogen Oxidation Reaction Open
The direct conversion of dinitrogen to nitrate is a dream reaction to combine the Haber-Bosch and Ostwald processes as well as steam reforming using electrochemistry in a single process. Regrettably, the corresponding nitrogen oxidation (N…
View article: MXenes Spontaneously Form Active and Selective Single-Atom Centers under Anodic Polarization Conditions
MXenes Spontaneously Form Active and Selective Single-Atom Centers under Anodic Polarization Conditions Open
Single-atom catalysts (SACs) have emerged as a new class of materials for the development of active and selective catalysts. These materials are commonly based on anchoring a noble transition metal to some kind of carrier. In the present w…
View article: Cooperative Active Sites on Ag<sub>2</sub>Pt<sub>3</sub>TiS<sub>6</sub> for Enhanced Low‐Temperature Ammonia Fuel Cell Electrocatalysis
Cooperative Active Sites on Ag<sub>2</sub>Pt<sub>3</sub>TiS<sub>6</sub> for Enhanced Low‐Temperature Ammonia Fuel Cell Electrocatalysis Open
Ammonia has attracted considerable interest as a hydrogen carrier that can help decarbonize global energy networks. Key to realizing this is the development of low temperature ammonia fuel cells for the on‐demand generation of electricity.…
View article: Cooperative Active Sites on Ag<sub>2</sub>Pt<sub>3</sub>TiS<sub>6</sub> for Enhanced Low‐Temperature Ammonia Fuel Cell Electrocatalysis
Cooperative Active Sites on Ag<sub>2</sub>Pt<sub>3</sub>TiS<sub>6</sub> for Enhanced Low‐Temperature Ammonia Fuel Cell Electrocatalysis Open
Ammonia has attracted considerable interest as a hydrogen carrier that can help decarbonize global energy networks. Key to realizing this is the development of low temperature ammonia fuel cells for the on‐demand generation of electricity.…