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Kai Exner

University of Duisburg-Essen - Department of Theoretical Inorganic Chemistry

SCHOLARLY PAPERS

7

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298

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0

Scholarly Papers (7)

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1.

Selective Nitrogen Reduction Reaction on Single-Atom Centers of Molybdenum-Based MXenes by Pulsing the Electrochemical Potential

Number of pages: 9 Posted: 08 Jan 2025
Diwakar Singh, Samad Razzaq, Shohreh Faridi and Kai Exner
University of Duisburg-Essen, University of Duisburg-Essen - Department of Theoretical Inorganic Chemistry, University of Duisburg-Essen and University of Duisburg-Essen - Department of Theoretical Inorganic Chemistry
Downloads 66 (907,769)

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Nitrogen reduction reaction, potential pulse, single-atom center, descriptor approach, MXene

2.

Computationally Screening Non-Precious Single Atom Catalysts for Oxygen Reduction in Alkaline Media

Number of pages: 25 Posted: 17 Oct 2023
Tahereh Jangjooye Shaldehi, Ling Meng, Soosan Rowshanzamir, Mohammad Javad Parnian, Kai Exner, Francesc Viñes and Francesc Illas
Iran University of Science and Technology, University of Barcelona, Iran University of Science and Technology, University of Calgary, University of Duisburg-Essen - Department of Theoretical Inorganic Chemistry, University of Barcelona and University of Barcelona
Downloads 63 (933,592)

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Oxygen reduction reaction, ORR, alkaline media, single atom catalyst, DFT

3.

Degree of Span Control to Determine the Impact of Different Mechanisms and Limiting Steps: Oxygen Evolution Reaction Over Co3o4(001) as a Case Study

Number of pages: 30 Posted: 16 Nov 2024
Kapil Dhaka and Kai Exner
affiliation not provided to SSRN and University of Duisburg-Essen - Department of Theoretical Inorganic Chemistry
Downloads 56 (1,000,027)

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Oxygen evolution reaction, Co3O4, descriptor approach, reaction mechanism, degree of rate control

4.

Strain Engineering of Mo2c Mxene to Steer the Selectivity in the Nitrogen Reduction Reaction Toward Ammonia

Number of pages: 36 Posted: 30 Dec 2024
Diwakar Singh, Karina Bulatova and Kai Exner
University of Duisburg-Essen, affiliation not provided to SSRN and University of Duisburg-Essen - Department of Theoretical Inorganic Chemistry
Downloads 42 (1,157,785)

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nitrogen reduction reaction, Reaction mechanism, distal pathway, descriptor approach, Strain engineering, MXene

5.

How Data-Driven Approaches Advance the Search for Materials Relevant to Energy Conversion and Storage

Number of pages: 7 Posted: 30 May 2023
Kai Exner
University of Duisburg-Essen - Department of Theoretical Inorganic Chemistry
Downloads 36 (1,249,711)

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electrocatalysis, data science, descriptor approach, electrochemical interface, volcano plot

6.

Why Efficient Bifunctional Hydrogen Electrocatalysis Requires a Change in the Reaction Mechanism

Number of pages: 26 Posted: 23 Jun 2023
Samad Razzaq and Kai Exner
University of Duisburg-Essen - Department of Theoretical Inorganic Chemistry and University of Duisburg-Essen - Department of Theoretical Inorganic Chemistry
Downloads 19 (1,459,862)

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hydrogen electrocatalysis; microkinetic modeling; data-driven approach; Tafel slope

7.

Selective Nitrogen Reduction Over Mo2c(0001) Mxene Induced by Fluorine Adsorbates from the Etching Process

Number of pages: 26 Posted: 26 Aug 2025
Diwakar Singh and Kai Exner
University of Duisburg-Essen and University of Duisburg-Essen - Department of Theoretical Inorganic Chemistry
Downloads 16 (1,491,251)

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electrocatalysis, Nitrogen reduction reaction (NRR), Surface Termination Engineering, Fluorine Functionalization, Density functional theory (DFT), MXene Catalysts, Computational Catalyst Design