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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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Introduction to Natural Gas Processing & Downstream Operations

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Natural gas is a key component of the global energy system, in which fossil fuels account for 81% of total energy consumption. Formed over millions of years, natural gas requires significant processing after extraction, including sweetening to remove hydrogen sulfide, dehydration to remove water, and distillation to separate its hydrocarbon components. In the global market, Russia, Iran, and Qatar hold the largest proven reserves, while the biggest importers of liquefied natural gas (LNG) are located in Southeast Asia, led by China and Japan.

SBMR Model for something something

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teaching

Applied Numerical Methods and Programming for Engineers (ENG-307)

Undergraduate course, Kuwait University, General Engineering, 2023

This course lays the foundation for solving applied engineering problems using numerical methods and computer programming. The primary programming language used as a tool for problem-solving is MATLAB. The course covers the fundamentals of numerical methods, including error analysis, roots of nonlinear algebraic equations, solution of linear simultaneous equations, matrix and vector manipulation, curve fitting and interpolation, numerical integration and differentiation, and the solution of ordinary differential equations.

Chemical Engineering Thermodynamics (CHE-321)

Undergraduate course, Kuwait University, Department of Chemical Engineering, 2023

Thermodynamics is a cornerstone of chemical engineering, providing the essential tools to determine the feasibility of a process. The concepts covered are fundamental to subsequent courses such as kinetics, separations, mass transfer, and design. This course reviews the first and second laws of thermodynamics, with a primary emphasis on the nonideal properties of single-component and multicomponent systems. A major portion of the course is devoted to phase equilibrium, which is critical for separations like distillation and extraction, and chemical equilibrium, which is essential for reactor design.

Mass Transfer Operations (CHE-440)

Undergraduate course, Kuwait University, Department of Chemical Engineering, 2024

This course covers a broad range of mass transfer operations essential to chemical engineering. A solid understanding of Chemical Engineering Thermodynamics is crucial for comprehending the material. The course focuses on practical problem-solving through the application of Numerical Methods and Excel-based solutions. The ultimate goal is to equip students with the skills to model and design units for various separation processes.

Mathematical Methods in Chemical Engineering (CHE-353)

Undergraduate course, Kuwait University, Department of Chemical Engineering, 2025

This course focuses on the development and solution of mathematical models for chemical engineering systems, with an emphasis on physical and chemical processes. Key topics include data and error analysis, model development, and finding both steady-state and transient solutions for various systems. Students will be required to use computational tools such as Excel and MATLAB for problem-solving.