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Catalysis

Working Paper

A Density Functional Theory Investigation of Ammonia Oxidation on the M-doped β-Ni(OH)2 (M = Cr, Co, Cu, Fe) Surfaces

Shayne Johnston, Rachelle Choueiri, Xinrun Liu, Brendan Laframboise, Stephen Tatarchuk, Leanne Chen

Version 1 posted 25 October 2023

227

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Catalysis

Working Paper

How Ir-Rh Alloys Improve Electrochemical Ammonia Oxidation Activity Studied by Density Functional Theory

Brendan Laframboise, Shayne Johnston, Leanne Chen

Version 1 posted 05 July 2024

159

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Energy

Working Paper

Fluorine-Rich Oxyfluoride Spinel Li1.25Ni0.625Mn1.125O3F Utilizing Redox-Active Ni and Mn for High Capacity and Improved Cyclability

Hong Cai, Ruiyong Chen, Mounib Bahri, Cara Hawkins, Manel Sonni, Luke Daniels, Jungwoo Lim, Jae Evans, Marco Zanella, Leanne Jones, Troy Manning, Tim Veal, Laurence Hardwick, Matthew Dyer, Nigel Browning, John Claridge, Matthew Rosseinsky

Version 1 posted 18 October 2022

281

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1

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Theoretical and Computational Chemistry

Working Paper

β-NiOOH is An Active Electrocatalyst for the Ammonia Oxidation Reaction Predicted by Density Functional Theory

Rachelle M. Choueiri, Leanne D. Chen

Version 1 posted 09 August 2022

397

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Catalysis

Working Paper

Implications of the Fractional Charge of Hydroxide at the Electrochemical Interface

Joseph Gauthier, Leanne D. Chen, Michal Bajdich, Karen Chan

Version 1 posted 22 August 2019

647

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Catalysis

Working Paper

Facile Electron Transfer to CO2 during Adsorption at the Metal | Solution Interface

Joseph Gauthier, Meredith Fields, Michal Bajdich, Leanne D. Chen, Robert B. Sandberg, Karen Chan, Jens Kehlet Nørskov

Version 2 posted 29 October 2019

1,516

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Catalysis

Working Paper

Mechanism of Ammonia Oxidation to Dinitrogen, Nitrite, and Nitrate on 𝛽-Ni(OH)2 from First-Principles Simulations

Rachelle M. Choueiri, Stephen W. Tatarchuk, Anna Klinkova, Leanne D. Chen

Version 1 posted 12 August 2021

846

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Catalysis

Working Paper

Understanding the Mechanism of Urea Oxidation from First-Principles Calculations

Stephen Tatarchuk, Rachelle Choueiri, Alexander MacKay, Shayne Johnston, William Cooper, Kayla Snyder, Jury Medvedev, Anna Klinkova, Leanne Chen

Version 2 posted 24 November 2023

347

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Catalysis

Working Paper

Scaling Relations for Ammonia Oxidation

Rachelle Choueiri, Stephen Tatarchuk, Olivia Parker, William Cooper, Leanne Chen

Version 1 posted 18 July 2024

174

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9 results in Leanne Chen in Authors: Leanne Chen

A Density Functional Theory Investigation of Ammonia Oxidation on the M-doped β-Ni(OH)2 (M = Cr, Co, Cu, Fe) Surfaces

How Ir-Rh Alloys Improve Electrochemical Ammonia Oxidation Activity Studied by Density Functional Theory

Fluorine-Rich Oxyfluoride Spinel Li1.25Ni0.625Mn1.125O3F Utilizing Redox-Active Ni and Mn for High Capacity and Improved Cyclability

β-NiOOH is An Active Electrocatalyst for the Ammonia Oxidation Reaction Predicted by Density Functional Theory

Implications of the Fractional Charge of Hydroxide at the Electrochemical Interface

Facile Electron Transfer to CO2 during Adsorption at the Metal | Solution Interface

Mechanism of Ammonia Oxidation to Dinitrogen, Nitrite, and Nitrate on 𝛽-Ni(OH)2 from First-Principles Simulations

Understanding the Mechanism of Urea Oxidation from First-Principles Calculations

Scaling Relations for Ammonia Oxidation

9 results in Authors: Leanne Chen