Understanding stability and reactivity of transition metal single-atoms on graphene DOI Creative Commons

Wesley Oliveira Morais,

João Paulo Cerqueira Felix,

Gabriel Reynald Da Silva

et al.

Scientific Reports, Journal Year: 2025, Volume and Issue: 15(1)

Published: May 3, 2025

Abstract Recently, single-atom catalysts (SACs) based on transition metals (TMs) have been identified as highly active with excellent atomic efficiency, reduced consumption of expensive materials, well-defined centers, and tunable activity selectivity. Furthermore, when carbon-based supports (including graphene-derived materials) are employed in SACs, their unique structural electronic properties, such high electrical conductivity mechanical strength, can be integrated. However, for this application, the primary objective is to maintain proper stability-reactivity balance, ensuring system remains stable while preserving its chemical activity. In context, we explore adsorption behavior TM single atoms (Co, Ni, Rh, Pd, Ir, Pt) pristine graphene (pGR), hexagonal boron nitride (hBN), monovacancies (GRm) using DFT-PBE+D3 calculations. From energy trends, observe weak chemisorption pGR physisorption hBN, energies ranging from 0.5 eV (Co/hBN) 1.80 (Rh/pGR). contrast, strength significantly enhanced GRm (strong chemisorption), reaching up 9.11 Ir/GRm, attributed strong defect-induced reactivity improved orbital overlap. Electronic structure analysis reveals that retains semimetallic nature, hBN an insulator, transitions metallic due interactions between TM-C. Bader charge indicates significant transfer GRm, consistent catalytic potential, hybridization indices show substantial pd mixing, favoring anchoring. Thus, our results identify most promising substrate a balanced platform controlled reactivity, support selective catalysis or dielectric applications. Finally, defect engineering powerful strategy designing next-generation catalysts, right balance stability reactivity.

Language: Английский

Recent progress of microwave absorption motivated by metal single atoms anchored on two-dimensional materials DOI

Zhaozuo Zhang,

Yao Kong, Jinming Zhang

et al.

Carbon, Journal Year: 2025, Volume and Issue: 235, P. 120095 - 120095

Published: Feb. 6, 2025

Language: Английский

Citations

4
Enhanced Dielectric Loss via Six‐Coordinated Er Single Atoms on Porous Carbon Nanofibers for High‐Performance Electromagnetic Wave Absorption DOI Open Access
Hongyi Xu, Minjie Liu, Le‐Tian Huang

et al.

Advanced Functional Materials, Journal Year: 2025, Volume and Issue: unknown

Published: March 10, 2025

Abstract The metal single‐atoms (M‐SAs) have shown enhanced electromagnetic wave absorption performances. However, the relationship between their coordination number with non‐metal atoms and property is still blurry. Here, erbium (Er‐SAs) coordinated six nitrogen on one‐dimensional (1D) nitrogen‐doped hollow carbon nanofibers (HCNF‐Er) are presented for high‐performance absorption. Density functional theory (DFT) calculations experimental results reveal that Er─N 6 configuration D h symmetry significantly enhances both conduction polarization losses of HCNF support, outperforming four‐coordinated M‐SAs 4 symmetry. It also found abundant porosity increases surface area, optimizing impedance matching enhancing lightweight HCNF‐Er. Consequently, HCNF‐Er‐based film shows a wide effective bandwidth (EAB) 6.0 GHz. Furthermore, exhibits excellent flexibility, thermal insulation, mechanical strength. This study offers comprehensive optimization configurations absorption, emphasizing its potential scalable applications.

Language: Английский

Citations

0
Progress of synergistic oxygen electrocatalysis between single atoms and nanoparticles/clusters DOI

Qianyi Zhu,

Juan Zhou, Le Li

et al.

International Journal of Hydrogen Energy, Journal Year: 2025, Volume and Issue: 125, P. 86 - 99

Published: April 8, 2025

Language: Английский

Citations

0
Understanding stability and reactivity of transition metal single-atoms on graphene DOI Creative Commons

Wesley Oliveira Morais,

João Paulo Cerqueira Felix,

Gabriel Reynald Da Silva

et al.

Scientific Reports, Journal Year: 2025, Volume and Issue: 15(1)

Published: May 3, 2025

Abstract Recently, single-atom catalysts (SACs) based on transition metals (TMs) have been identified as highly active with excellent atomic efficiency, reduced consumption of expensive materials, well-defined centers, and tunable activity selectivity. Furthermore, when carbon-based supports (including graphene-derived materials) are employed in SACs, their unique structural electronic properties, such high electrical conductivity mechanical strength, can be integrated. However, for this application, the primary objective is to maintain proper stability-reactivity balance, ensuring system remains stable while preserving its chemical activity. In context, we explore adsorption behavior TM single atoms (Co, Ni, Rh, Pd, Ir, Pt) pristine graphene (pGR), hexagonal boron nitride (hBN), monovacancies (GRm) using DFT-PBE+D3 calculations. From energy trends, observe weak chemisorption pGR physisorption hBN, energies ranging from 0.5 eV (Co/hBN) 1.80 (Rh/pGR). contrast, strength significantly enhanced GRm (strong chemisorption), reaching up 9.11 Ir/GRm, attributed strong defect-induced reactivity improved orbital overlap. Electronic structure analysis reveals that retains semimetallic nature, hBN an insulator, transitions metallic due interactions between TM-C. Bader charge indicates significant transfer GRm, consistent catalytic potential, hybridization indices show substantial pd mixing, favoring anchoring. Thus, our results identify most promising substrate a balanced platform controlled reactivity, support selective catalysis or dielectric applications. Finally, defect engineering powerful strategy designing next-generation catalysts, right balance stability reactivity.

Language: Английский

Citations

0