DFT Study of the Oxygen Reduction Reaction on Carbon-Coated …
Oct 3, 2018 · Iron carbide encapsulated in graphitic layers has recently been recognized as an active oxygen reduction reaction (ORR) catalyst made of earth-abundant elements. Here, the ORR activity of graphene ...
A DFT study of the ORR on M–N - Springer
Dec 17, 2019 · In this study, the mechanism of the ORR on M–N3 (M = Mn, Fe, Co, Ni, Cu) co-doped graphene with defects is investigated using dispersion-corrected density functional theory (DFT) computations. The results show that Mn-N3-Gra, Co-N3-Gra, and Ni-N3-Gra are more thermodynamically stable than Fe-N3-Gra and Cu-N3-Gra.
Density Functional Theory Study of the Oxygen Reduction …
Feb 17, 2022 · By a series of d. functional theory (DFT) computations, we investigated the potential of single transition metal atoms supported on borophane with vacancies (the TM-BH system) as an efficient ORR/OER electrocatalyst for applications in …
The DFT and Machine Learning Method Accelerated the Discovery …
Jan 2, 2024 · An advanced method that combines density functional theory (DFT) and machine learning (ML) has been employed in this study to investigate the adsorption free energies of adsorbates on hundreds of potential catalysts, with the aim of screening for catalysts that are highly active for the ORR and OER.
DFT study on ORR catalyzed by bimetallic Pt-skin metals over substrates ...
Sep 1, 2023 · Herein, density functional theory (DFT) is used to calculate the energetics of oxygen reduction reaction (ORR) on Pt-skin over Ir, Pd and Au substrates. A Brønsted-Evans-Polanyi (BEP) relationship can be determined for the oxygen molecule dissociation.
Density Functional Theory (DFT) Calculations for Oxygen …
Feb 20, 2017 · The density functional theory (DFT) calculations are performed to study the oxygen reduction reaction (ORR) on M-N 2-G (M = Ti, Cu, Mo, Nb and Ru) electrocatalyst surfaces.
A density functional theory study of oxygen reduction reaction …
First-principles density functional theory (DFT) calculations were performed to explain the stability of catalytically active sites in Fe–N x –C electrocatalysts, their ORR activity and ORR mechanism.
DFT calculations: A powerful tool for better understanding of ...
Dec 1, 2019 · Fortunately, density functional theory (DFT) calculations can estimate adsorption energies of chemical species, supply the activation energy barriers of reactions, and provide electronic structure information, making it a powerful tool for exploration of ORR mechanism.
DFT analysis elementary reaction steps of catalytic activity for ORR …
Jan 11, 2020 · In this work, single copper atom on graphitic carbon nitride acting as electrocatalyst for ORR have been investigated by using the density functional theory method. Our study results that the Cu site is the active center for …
DFT investigation of the oxygen reduction reaction over nitrogen …
Sep 22, 2023 · To clarify which sp-N or Pyri-N creates the active site for ORR, we systematically studied the ORR mechanism on sp-N1GDY and pyri-NGDY supported on graphene (G) with the solvation effect, which was performed using density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations.