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Registro Completo |
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Biblioteca(s): |
Embrapa Instrumentação. |
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Data corrente: |
03/09/2025 |
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Data da última atualização: |
03/09/2025 |
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Tipo da produção científica: |
Artigo em Periódico Indexado |
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Autoria: |
BIBI, S.; HUANG, X.; WANG, Y.; LI, Y.; LU, G.; XIA, X.; ZHANG, K.; RIBEIRO, C.; HE, T.; BAHNEMANN, D. W.; PAN, J. H. |
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Afiliação: |
NORTH CHINA ELECTRIC POWER UNIVERSITY, BEIJING 102206, CHINA; , GUANGXI UNIVERSITY, NANNING 530004, GUANGXI, CHINA; NATIONAL CENTER FOR NANOSCIENCE AND TECHNOLOGY, BEIJING 100190, CHINA; SCHOOL OF RESOURCES, ENVIRONMENT AND MATERIALS, GUANGXI UNIVERSITY, NANNING 530004, GUANGXI, CHINA; SCHOOL OF ENERGY, POWER AND MECHANICAL ENGINEERING, NORTH CHINA ELECTRIC POWER UNIVERSITY, BEIJING 102206, CHINA; SCHOOL OF ENERGY, POWER AND MECHANICAL ENGINEERING, NORTH CHINA ELECTRIC POWER UNIVERSITY, BEIJING 102206, CHINA; SCHOOL OF ENERGY, POWER AND MECHANICAL ENGINEERING, NORTH CHINA ELECTRIC POWER UNIVERSITY, BEIJING 102206, CHINA; CAUE RIBEIRO DE OLIVEIRA, CNPDIA; N, NATIONAL CENTER FOR NANOSCIENCE AND TECHNOLOGY, BEIJING 100190, CHINA; INSTITUT FÜR TECHNISCHE CHEMIE, LEIBNIZ UNIVERSITAT HANNOVER, HANNOVER D-30167, GERMANY; SCHOOL OF ENERGY, POWER AND MECHANICAL ENGINEERING, NORTH CHINA ELECTRIC POWER UNIVERSITY, BEIJING 102206, CHINA. |
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Título: |
Electronic and catalytic insights into rare earth element-doped c-NiOOH for oxygen evolution and reduction: A DFT study |
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Ano de publicação: |
2025 |
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Fonte/Imprenta: |
Journal of Energy Chemistry, v. 110, 2025. |
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Páginas: |
581–592 |
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ISSN: |
2095-4956 |
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DOI: |
https://doi.org/10.1016/j.jechem.2025.07.003 |
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Idioma: |
Inglês |
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Conteúdo: |
The rational design of Ni-based catalysts is essential due to their abundance and low cost for advancing sustainable energy technologies, particularly for water splitting and fuel cells. This study employs spinpolarized density functional theory (DFT) to examine the influence of anchoring rare-earth elements on the c-NiOOH lattice surface, aiming to identify the optimal catalytic site for the oxygen evolution reaction (OER) and oxygen reduction reaction (ORR). Following the identification of an appropriate active site through Ni vacancy, a rare earth element (REE1) is introduced as a dopant for single-atom catalysis (SACs). The structural, thermodynamic, and catalytic characteristics of all newly designed REE1/cNiOOH catalysts have been extensively studied. Among the newly developed catalysts, Tb1/c-NiOOH exhibits the lowest OER overpotential of (0.36 V), while Ce1/c-NiOOH and Pr1/c-NiOOH also demonstrate excellent OER performance (0.51 and 0.41 V), respectively. Notably, Nd1/c-NiOOH and Pm1/c-NiOOH exhibit efficient ORR activity, with low overpotentials of (0.63 and 0.61 V) due to their balanced adsorption and desorption energies of intermediates. Bader charge analysis reveals strong electron donation from doped REE1 to the surface. This study identified Ce1, Pr1, Nd1, and Tb1 anchoring catalysts as highly promising for water-splitting applications. Moreover, Nd1 and Pm1 doping markedly improve ORR performance, underscoring their promise for enhanced electrochemical applications in metal-air batteries. The catalytic performance of all newly developed catalysts was further evaluated using electronic descriptors. The catalytic performance was further assessed using the volcano curve and scaling relationships for the adsorbed intermediates. This study offers an extensive theoretical foundation for designing cost-effective and high-performance REE1/c-NiOOH electrocatalysts. MenosThe rational design of Ni-based catalysts is essential due to their abundance and low cost for advancing sustainable energy technologies, particularly for water splitting and fuel cells. This study employs spinpolarized density functional theory (DFT) to examine the influence of anchoring rare-earth elements on the c-NiOOH lattice surface, aiming to identify the optimal catalytic site for the oxygen evolution reaction (OER) and oxygen reduction reaction (ORR). Following the identification of an appropriate active site through Ni vacancy, a rare earth element (REE1) is introduced as a dopant for single-atom catalysis (SACs). The structural, thermodynamic, and catalytic characteristics of all newly designed REE1/cNiOOH catalysts have been extensively studied. Among the newly developed catalysts, Tb1/c-NiOOH exhibits the lowest OER overpotential of (0.36 V), while Ce1/c-NiOOH and Pr1/c-NiOOH also demonstrate excellent OER performance (0.51 and 0.41 V), respectively. Notably, Nd1/c-NiOOH and Pm1/c-NiOOH exhibit efficient ORR activity, with low overpotentials of (0.63 and 0.61 V) due to their balanced adsorption and desorption energies of intermediates. Bader charge analysis reveals strong electron donation from doped REE1 to the surface. This study identified Ce1, Pr1, Nd1, and Tb1 anchoring catalysts as highly promising for water-splitting applications. Moreover, Nd1 and Pm1 doping markedly improve ORR performance, underscoring their promise for enhanced electrochemical applica... Mostrar Tudo |
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Palavras-Chave: |
C-phase NiOOH; Density functional theory (DFT); Oxygen evolution reaction (OER); Oxygen reduction reaction; Single atom catalysis (SACs). |
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Categoria do assunto: |
-- |
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Marc: |
LEADER 02895naa a2200337 a 4500
001 2178491
005 2025-09-03
008 2025 bl uuuu u00u1 u #d
022 $a2095-4956
024 7 $ahttps://doi.org/10.1016/j.jechem.2025.07.003$2DOI
100 1 $aBIBI, S.
245 $aElectronic and catalytic insights into rare earth element-doped c-NiOOH for oxygen evolution and reduction$bA DFT study$h[electronic resource]
260 $c2025
300 $a581–592
520 $aThe rational design of Ni-based catalysts is essential due to their abundance and low cost for advancing sustainable energy technologies, particularly for water splitting and fuel cells. This study employs spinpolarized density functional theory (DFT) to examine the influence of anchoring rare-earth elements on the c-NiOOH lattice surface, aiming to identify the optimal catalytic site for the oxygen evolution reaction (OER) and oxygen reduction reaction (ORR). Following the identification of an appropriate active site through Ni vacancy, a rare earth element (REE1) is introduced as a dopant for single-atom catalysis (SACs). The structural, thermodynamic, and catalytic characteristics of all newly designed REE1/cNiOOH catalysts have been extensively studied. Among the newly developed catalysts, Tb1/c-NiOOH exhibits the lowest OER overpotential of (0.36 V), while Ce1/c-NiOOH and Pr1/c-NiOOH also demonstrate excellent OER performance (0.51 and 0.41 V), respectively. Notably, Nd1/c-NiOOH and Pm1/c-NiOOH exhibit efficient ORR activity, with low overpotentials of (0.63 and 0.61 V) due to their balanced adsorption and desorption energies of intermediates. Bader charge analysis reveals strong electron donation from doped REE1 to the surface. This study identified Ce1, Pr1, Nd1, and Tb1 anchoring catalysts as highly promising for water-splitting applications. Moreover, Nd1 and Pm1 doping markedly improve ORR performance, underscoring their promise for enhanced electrochemical applications in metal-air batteries. The catalytic performance of all newly developed catalysts was further evaluated using electronic descriptors. The catalytic performance was further assessed using the volcano curve and scaling relationships for the adsorbed intermediates. This study offers an extensive theoretical foundation for designing cost-effective and high-performance REE1/c-NiOOH electrocatalysts.
653 $aC-phase NiOOH
653 $aDensity functional theory (DFT)
653 $aOxygen evolution reaction (OER)
653 $aOxygen reduction reaction
653 $aSingle atom catalysis (SACs)
700 1 $aHUANG, X.
700 1 $aWANG, Y.
700 1 $aLI, Y.
700 1 $aLU, G.
700 1 $aXIA, X.
700 1 $aZHANG, K.
700 1 $aRIBEIRO, C.
700 1 $aHE, T.
700 1 $aBAHNEMANN, D. W.
700 1 $aPAN, J. H.
773 $tJournal of Energy Chemistry$gv. 110, 2025.
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| 2. |  | ADONA, P. R.; DODE, M. A. M.; RODOVALHO, N. C.; FERNANDES, C. 6-Demetilaminopurina (6-DMAP) na retencao da meiose e sua reversibilidade em ovocitos bovinos. In: REUNIAO ANUAL DA SOCIEDADE BRASILEIRA DE TRANSFERENCIA DE EMBRIOES, 14., 1999, Campos do Jordao. [Anais...] Arquivos da Faculdade de Veterinaria UFRGS, Porto Alegre, v.27, n.1, p.195, 1999.Suplemento. CNPGC.| Biblioteca(s): Embrapa Gado de Corte. |
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| 3. | | DODE, M. A. M.; RODOVALHO, N. C.; UENO, V. G.; ALVES, R. G. Avaliacao de diferentes metodos de separacao de espermatozoides de bovinos para fecundacao in vitro. In : REUNIAO ANUAL DA SOCIEDADE BRASILEIRA DE TRANSFERENCIA DE EMBRIOES, 13., 1997, Foz do Iguacu. Arquivos da Faculdade de Veterinaria UFRGS, v.25, n.1, p.216, 1997. Suplemento. Resumo. CNPGC.| Biblioteca(s): Embrapa Gado de Corte. |
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| 6. | | DODE, M. A. M.; GODOY, K.; ADONA, P. R.; FERNANDES, C. Inibicao da meiose em ovocitos bovinos cultivados na presenca de meios foliculos inteiros. In: REUNIAO ANUAL DA SOCIEDADE BRASILEIRA DE TRANSFERENCIA DE EMBRIOES, 14., 1999, Campos do Jordao. [Anais...] Arquivos da Faculdade de Veterinaria UFRGS, Porto Alegre, v.27, n.1, p.229, 1999.Suplemento. CNPGC.| Biblioteca(s): Embrapa Gado de Corte. |
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| 7. | | DODE, M. A. M.; ADONA, P. R.; GODOY, K.; FERNANDES, C. Inibicao da meiose por diferentes periodos da producao de embrioes in vitro. In: REUNIAO ANUAL DA SOCIEDADE BRASILEIRA DE TRANSFERENCIA DE EMBRIOES, 14., 1999, Campos do Jordao. [Anais...] Arquivos da Faculdade de Veterinaria UFRGS, Porto Alegre, v.27, n.1, p.228, 1999.Suplemento. CNPGC.| Biblioteca(s): Embrapa Gado de Corte. |
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| 8. | | DODE, M. A. M.; VENO, V. G.; RODOVALHO, N. C.; LEGUIZAMON, G. O. C. Qualidade dos ovocitos de vacas zebuinas em diferentes estagios fisiologicos. In : REUNIAO ANUAL DA SOCIEDADE BRASILEIRA DE TRANSFERENCIA DE EMBRIOES, 13., 1997, Foz do Iguacu. Arquivos da Faculdade de Veterinaria UFRGS, v.25, n.1, p.218, 1997. Suplemento. Resumo. CNPGC.| Biblioteca(s): Embrapa Gado de Corte. |
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| Registros recuperados : 8 | |
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