Publications

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Journal Articles

Electronic Properties of Metal-/Nitrogen-Doped Graphene Single Atom Catalysts from First Principles

Published in Energy & Fuels, 2026

This study utilizes grand-canonical density functional theory to model the potential-dependent electrochemical interfaces of 232 distinct metal/nitrogen doped graphene catalysts. Findings demonstrate that thermodynamic stability is decoupled from key electronic properties like the potential of zero charge and capacitance, establishing a framework for independent tuning and rational design.

Recommended citation: Alherz, A. W., & Alsunni, Y. A. (2026). "Electronic Properties of Metal-/Nitrogen-Doped Graphene Single Atom Catalysts from First Principles." Energy & Fuels, 40(6), 3309-3320.
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Δ-Learning of High-Fidelity Electronic Structure Using Graph Neural Networks with Modified Node-Level Features

Published in ACS Materials Letters, 2025

This paper presents a Δ-learning approach using Graph Neural Networks (GNNs) with modified node-level features to predict hybrid functional HSE06 eigenvalues from PBE inputs for metal and nitrogen doped graphene catalysts.

Recommended citation: Karimitari, N., Pakornchote, T., Alherz, A. W., Clary, J. M., Tezak, C., Dey, S., et al. (2025). "Δ-Learning of High-Fidelity Electronic Structure Using Graph Neural Networks with Modified Node-Level Features." ACS Materials Letters.
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Evaluation of Surface and Bulk Properties of Alkali Halides: A First-Principles Study on (100) and (110) Facets

Published in ACS Omega, 2025

This paper benchmarks five exchange-correlation functionals (LDA, PBE, RPBE, PBE-sol, and BEEF-vdW) for predicting lattice structures, formation energies, and surface energies of 16 alkali halides.

Recommended citation: Alherz, A. W., & Alayyoub, B. A. (2025). "Evaluation of Surface and Bulk Properties of Alkali Halides: A First-Principles Study on (100) and (110) Facets." ACS Omega.
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Quinone-annulated imidazolium salts as dual electrolyte-sorbents for electrochemical capture of carbon dioxide

Published in Journal of Materials Chemistry A, 2025

This paper introduces quinone-annulated imidazolium salts that function as both the electrolyte and the CO2-capturing agent in an electrochemical system.

Recommended citation: Petersen, H. A., Koltunski, H. J., Pham, P. H., Brink, Q. M., Ley, A., Lee, J., Wright, O. M., et al. (2025). "Quinone-annulated imidazolium salts as dual electrolyte-sorbents for electrochemical capture of carbon dioxide." Journal of Materials Chemistry A.
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Prediction of Potential-Dependent Kinetics for the Electrocatalytic Reduction of CO2 to CO over Ti@4N-Gr

Published in ACS Electrochemistry, 2024

This work provides a theoretical prediction of the potential-dependent kinetics for the electrocatalytic reduction of CO2 to CO on a titanium single-atom catalyst supported on nitrogenated graphene.

Recommended citation: Alsunni, Y. A., Alherz, A. W., & Musgrave, C. B. (2024). "Prediction of Potential-Dependent Kinetics for the Electrocatalytic Reduction of CO2 to CO over Ti@4N-Gr." ACS Electrochemistry.
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BEAST DB: Grand-canonical database of electrocatalyst properties

Published in The Journal of Physical Chemistry C, 2024

Introduction of BEAST DB, a new database of electrocatalyst properties calculated under grand-canonical conditions to better simulate electrochemical environments.

Recommended citation: Tezak, C., Clary, J., Gerits, S., Quinton, J., Rich, B., Singstock, N., Alherz, A., et al. (2024). "BEAST DB: Grand-canonical database of electrocatalyst properties." The Journal of Physical Chemistry C.
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Revised nitrogen reduction scaling relations from potential-dependent modeling of chemical and electrochemical steps

Published in ACS Catalysis, 2023

This work introduces revised scaling relations for the nitrogen reduction reaction (NRR) by using potential-dependent modeling that explicitly includes both chemical and electrochemical steps.

Recommended citation: Tezak, C. R., Singstock, N. R., Alherz, A. W., Vigil-Fowler, D., Sutton, C. A., et al. (2023). "Revised nitrogen reduction scaling relations from potential-dependent modeling of chemical and electrochemical steps." ACS Catalysis.
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Predictive energetic tuning of C-Nucleophiles for the electrochemical capture of carbon dioxide

Published in iScience, 2022

This work employs computational methods to predictively tune the energetics of C-nucleophiles, optimizing them for the electrochemical capture of CO2.

Recommended citation: Petersen, H. A., Alherz, A. W., Stinson, T. A., Huntzinger, C. G., Musgrave, C. B., et al. (2022). "Predictive energetic tuning of C-Nucleophiles for the electrochemical capture of carbon dioxide." iScience.
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Predictive energetic tuning of quinoid O-nucleophiles for the electrochemical capture of carbon dioxide

Published in Energy Advances, 2022

This study focuses on the computational design and energetic tuning of quinoid-based O-nucleophiles for efficient electrochemical capture of CO2.

Recommended citation: Alherz, A. W., Petersen, H. A., Singstock, N. R., Sur, S. N., Musgrave, C. B., & Luca, O. R. (2022). "Predictive energetic tuning of quinoid O-nucleophiles for the electrochemical capture of carbon dioxide." Energy Advances.
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Electrochemical CO2 Reduction over Metal-/Nitrogen-Doped Graphene Single-Atom Catalysts Modeled Using the Grand-Canonical Density Functional Theory

Published in ACS Catalysis, 2022

This theoretical study employs GC-DFT to investigate the activity and mechanism of electrochemical CO2 reduction on various single-atom catalysts embedded in nitrogen-doped graphene.

Recommended citation: Brimley, P., Almajed, H., Alsunni, Y., Alherz, A. W., Bare, Z. J. L., Smith, W. A., et al. (2022). "Electrochemical CO2 Reduction over Metal-/Nitrogen-Doped Graphene Single-Atom Catalysts Modeled Using the Grand-Canonical Density Functional Theory." ACS Catalysis.
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Diazaphospholenes as reducing agents: a thermodynamic and electrochemical DFT study

Published in Physical Chemistry Chemical Physics, 2021

A DFT study investigating the thermodynamic and electrochemical properties of diazaphospholenes, assessing their potential as effective reducing agents.

Recommended citation: Alkhater, M. F., Alherz, A. W., & Musgrave, C. B. (2021). "Diazaphospholenes as reducing agents: a thermodynamic and electrochemical DFT study." Physical Chemistry Chemical Physics.
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Kinetics of Hydride Transfer from Catalytic Metal-Free Hydride Donors to CO2

Published in The Journal of Physical Chemistry Letters, 2021

This study investigates the kinetics of hydride transfer from a series of metal-free hydride donors to CO2, providing insights into the reaction rates and mechanisms.

Recommended citation: Weerasooriya, R. B., Gesiorski, J. L., Alherz, A., Ilic, S., Hargenrader, G. N., et al. (2021). "Kinetics of Hydride Transfer from Catalytic Metal-Free Hydride Donors to CO2." The Journal of Physical Chemistry Letters.
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Electrocatalytic Reduction of CO2 to CO over Ag(110) and Cu(211) Modeled by Grand-Canonical Density Functional Theory

Published in The Journal of Physical Chemistry C, 2021

This paper uses Grand-Canonical Density Functional Theory (GC-DFT) to model the electrocatalytic reduction of CO2 to CO on Ag(110) and Cu(211) surfaces, providing insights into the reaction mechanisms.

Recommended citation: Alsunni, Y. A., Alherz, A. W., & Musgrave, C. B. (2021). "Electrocatalytic Reduction of CO2 to CO over Ag(110) and Cu(211) Modeled by Grand-Canonical Density Functional Theory." The Journal of Physical Chemistry C.
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Surface Hydrides on Fe2P Electrocatalyst Reduce CO2 at Low Overpotential: Steering Selectivity to Ethylene Glycol

Published in Journal of the American Chemical Society, 2021

This study demonstrates that surface hydrides on an Fe2P electrocatalyst are key to reducing CO2 at low overpotentials, uniquely steering the reaction selectivity towards ethylene glycol.

Recommended citation: Calvinho, K. U. D., Alherz, A. W., Yap, K. M. K., Laursen, A. B., Hwang, S., Bare, Z. J. L., et al. (2021). "Surface Hydrides on Fe2P Electrocatalyst Reduce CO2 at Low Overpotential: Steering Selectivity to Ethylene Glycol." Journal of the American Chemical Society.
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Metalloradical intermediates in electrocatalytic reduction of CO2 to CO: Mn versus Re bis-N-heterocyclic carbene pincers

Published in Dalton Transactions, 2020

A comparative study of Manganese (Mn) and Rhenium (Re) pincer complexes, investigating the role of metalloradical intermediates in the electrocatalytic reduction of CO2 to CO.

Recommended citation: Myren, T. H. T., Alherz, A., Stinson, T. A., Huntzinger, C. G., Lama, B., Musgrave, C. B., et al. (2020). "Metalloradical intermediates in electrocatalytic reduction of CO2 to CO: Mn versus Re bis-N-heterocyclic carbene pincers." Dalton Transactions.
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Mn-Based Molecular Catalysts for the Electrocatalytic Disproportionation of CO2 into CO and CO32–

Published in ACS Catalysis, 2020

This paper reports on manganese-based molecular catalysts that facilitate the electrocatalytic disproportionation of CO2 into carbon monoxide (CO) and carbonate (CO32–).

Recommended citation: Myren, T. H. T., Alherz, A., Thurston, J. R., Stinson, T. A., Huntzinger, C. G., et al. (2020). "Mn-Based Molecular Catalysts for the Electrocatalytic Disproportionation of CO2 into CO and CO32–." ACS Catalysis.
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Importance of proton-coupled electron transfer in cathodic regeneration of organic hydrides

Published in Chemical Communications, 2019

This communication highlights the critical role of proton-coupled electron transfer (PCET) mechanisms in the efficient cathodic regeneration of organic hydride donors.

Recommended citation: Ilic, S., Alherz, A., Musgrave, C. B., & Glusac, K. D. (2019). "Importance of proton-coupled electron transfer in cathodic regeneration of organic hydrides." Chemical Communications.
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Predicting hydride donor strength via quantum chemical calculations of hydride transfer activation free energy

Published in The Journal of Physical Chemistry B, 2018

This paper presents a computational method to predict the strength of hydride donors by calculating the activation free energy of the hydride transfer step using quantum chemistry.

Recommended citation: Alherz, A., Lim, C. H., Hynes, J. T., & Musgrave, C. B. (2018). "Predicting hydride donor strength via quantum chemical calculations of hydride transfer activation free energy." The Journal of Physical Chemistry B.
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Renewable Hydride Donors for the Catalytic Reduction of CO2: A Thermodynamic and Kinetic Study

Published in The Journal of Physical Chemistry B, 2018

A detailed thermodynamic and kinetic analysis of renewable organic hydride donors for the purpose of catalytically reducing carbon dioxide.

Recommended citation: Alherz, A., Lim, C. H., Kuo, Y. C., Lehman, P., Cha, J., Hynes, J. T., & Musgrave, C. B. (2018). "Renewable Hydride Donors for the Catalytic Reduction of CO2: A Thermodynamic and Kinetic Study." The Journal of Physical Chemistry B.
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Benzimidazoles as Metal-Free and Recyclable Hydrides for CO2 Reduction to Formate

Published in Journal of the American Chemical Society, 2018

This work explores benzimidazole-based hydrides as efficient, recyclable, and metal-free alternatives for the catalytic reduction of carbon dioxide to formate.

Recommended citation: Lim, C. H., Ilic, S., Alherz, A., Worrell, B. T., Bacon, S. S., Hynes, J. T., Glusac, K. D., et al. (2018). "Benzimidazoles as Metal-Free and Recyclable Hydrides for CO2 Reduction to Formate." Journal of the American Chemical Society.
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Thermodynamic and kinetic hydricities of metal-free hydrides

Published in Chemical Society Reviews, 2018

A comprehensive review of the thermodynamic and kinetic aspects of hydricity for a range of metal-free hydride donors.

Recommended citation: Ilic, S., Alherz, A., Musgrave, C. B., & Glusac, K. D. (2018). "Thermodynamic and kinetic hydricities of metal-free hydrides." Chemical Society Reviews.
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