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| DOI | 10.1021/ACSANM.5C01990 | ||||
| Año | 2025 | ||||
| Tipo | artículo de investigación |
Citas Totales
Autores Afiliación Chile
Instituciones Chile
% Participación
Internacional
Autores
Afiliación Extranjera
Instituciones
Extranjeras
This study investigates the influence of transition metal magnetic moments on the adsorption and reactivity of molecular oxygen (O2) in nitrogen-doped graphene-supported single-atom catalyst systems using density functional theory calculations. We demonstrate that metals with higher magnetic moments, such as Cr and Mn, exhibit enhanced affinity and stabilization of O2 adsorption. In contrast, metals with lower or null magnetic moments, like Ni and Cu, show diminished capability to adsorb O2 effectively. Our analysis of adsorption energies, Morse potential depths, and reaction force underscores the critical role of transition metal magnetic moments in dictating catalytic performance and characterizing the nature of the chemical bond between the metal center and oxygen. It has been found that the strength of the oxygen-metal bond as well as its electronic activity are crucial elements that can be used to enhance the catalytic effect in capturing O2. This provides insights for optimizing single-atom catalysts (SACs) in oxygen reduction reactions and other energy conversion applications.
| Ord. | Autor | Género | Institución - País |
|---|---|---|---|
| 1 | Alvarado-Leal, Luis Angel | - |
Univ Autonoma Nuevo Leon - México
Universidad Autónoma de Nuevo Leon - México |
| 2 | Perez-Tijerina, Eduardo Gerardo | - |
Univ Autonoma Nuevo Leon - México
Universidad Autónoma de Nuevo Leon - México |
| 3 | Fernandez-Escamilla, Hector Noe | - |
Univ Autonoma Nuevo Leon - México
Universidad Autónoma de Nuevo Leon - México |
| 4 | Romo-Herrera, Jose Manuel | - |
Univ Nacl Autonoma Mexico - México
Universidad Nacional Autónoma de México - México |
| 5 | Takeuchi, Noboru | - |
Univ Nacl Autonoma Mexico - México
Universidad Nacional Autónoma de México - México |
| 6 | Toro-Labbe, Alejandro | - |
Pontificia Universidad Católica de Chile - Chile
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| Fuente |
|---|
| Fondo Nacional de Desarrollo Científico y Tecnológico |
| Direccion General de Asuntos del Personal Academico, Universidad Nacional Autonoma de Mexico |
| DGAPA-UNAM |
| Fondo Nacional de Desarrollo Cient?fico y Tecnol?gico |
| Agencia Nacional de Investigación y Desarrollo |
| FONDECYT (ANID-Chile) |
| Agradecimiento |
|---|
| The authors express their gratitude for the financial assistance received from DGAPA-UNAM under projects IN105722, IN111223, and IG101124. Financial support from FONDECYT (ANID-Chile) through project No 1241224 is acknowledged. The computations were carried out at the DGTIC-UNAM Supercomputing Center, utilizing projects LANCAD-UNAM-DGTIC-051, LANCAD-UNAM-DGTIC-382, and LANCAD-UNAM-DGTIC-368. |
| The authors express their gratitude for the financial assistance received from DGAPA-UNAM under projects IN105722, IN111223, and IG101124. Financial support from FONDECYT (ANID-Chile) through project No 1241224 is acknowledged. The computations were carried out at the DGTIC-UNAM Supercomputing Center, utilizing projects LANCAD-UNAM-DGTIC-051, LANCAD-UNAM-DGTIC-382, and LANCAD-UNAM-DGTIC-368. |