Computational Study of MOFs as Electrocatalysts: Electronic Properties Using Quantum ESPRESSO
Identyfikator grantu: PT01250
Kierownik projektu: Ayaz Ahmad
Politechnika Gdańska
Wydział Chemiczny
Gdańsk
Data otwarcia: 2025-03-17
Planowana data zakończenia grantu: 2027-09-17
Streszczenie projektu
This research aims to investigate the electronic structure of Metal-Organic Frameworks (MOFs) to evaluate their potential as electrocatalysts for key energy conversion reactions, including Ammonia Oxidation Reaction (AOR), Urea Oxidation Reaction (UOR), and Hydrazine Oxidation Reaction (HZOR). These oxidation reactions play a crucial role in sustainable energy applications, such as hydrogen production, fuel cells, and electrochemical wastewater treatment. The study will focus on understanding the fundamental electronic and catalytic properties of MOFs that influence their activity in these oxidation reactions.
To achieve this, Density Functional Theory (DFT) calculations will be performed using Quantum ESPRESSO. The study will begin with geometry optimization to obtain the most stable MOF configuration, ensuring accurate structural parameters. Electronic properties such as band structure, density of states (DOS), partial density of states (PDOS), and Fermi energy (Eₓ) will be analyzed to understand the MOF's charge transport capabilities. Additionally, charge density distribution and Bader charge analysis will be performed to investigate electron localization and charge transfer, which are critical for catalytic activity.
To further evaluate the catalytic potential, the work function and surface electrostatic potential will be calculated to assess electron transfer efficiency at the electrode-electrolyte interface. The study will also focus on adsorption energy calculations to determine the interaction strength between the MOF and key reaction intermediates, such as NH₃, CO(NH₂)₂, N₂H₄, and OH⁻. Furthermore, Gibbs free energy (ΔG) analysis and reaction pathway modeling will be conducted to determine the feasibility of key oxidation steps. Charge transfer mechanisms and catalytic efficiency will also be explored through transition state analysis and kinetic energy barriers calculations.
The expected outcomes of this study include the identification of highly efficient MOF-based electrocatalysts for AOR, UOR, and HZOR, along with insights into the electronic structure–activity relationship. By analyzing charge transport behavior, electron transfer mechanisms, and adsorption energies, this research will contribute to the rational design of next-generation MOF-based electrocatalysts for sustainable energy applications.
To achieve this, Density Functional Theory (DFT) calculations will be performed using Quantum ESPRESSO. The study will begin with geometry optimization to obtain the most stable MOF configuration, ensuring accurate structural parameters. Electronic properties such as band structure, density of states (DOS), partial density of states (PDOS), and Fermi energy (Eₓ) will be analyzed to understand the MOF's charge transport capabilities. Additionally, charge density distribution and Bader charge analysis will be performed to investigate electron localization and charge transfer, which are critical for catalytic activity.
To further evaluate the catalytic potential, the work function and surface electrostatic potential will be calculated to assess electron transfer efficiency at the electrode-electrolyte interface. The study will also focus on adsorption energy calculations to determine the interaction strength between the MOF and key reaction intermediates, such as NH₃, CO(NH₂)₂, N₂H₄, and OH⁻. Furthermore, Gibbs free energy (ΔG) analysis and reaction pathway modeling will be conducted to determine the feasibility of key oxidation steps. Charge transfer mechanisms and catalytic efficiency will also be explored through transition state analysis and kinetic energy barriers calculations.
The expected outcomes of this study include the identification of highly efficient MOF-based electrocatalysts for AOR, UOR, and HZOR, along with insights into the electronic structure–activity relationship. By analyzing charge transport behavior, electron transfer mechanisms, and adsorption energies, this research will contribute to the rational design of next-generation MOF-based electrocatalysts for sustainable energy applications.