Theoretical screening of single atoms anchored on defective graphene for electrocatalytic N<sub>2</sub> reduction reactions: a DFT study

Li, Pingping; Fu, Cheng; Li, Yafei; Wei, Haiyan

doi:10.1039/c9cp06112f

Cited by 31 publications

(25 citation statements)

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“…Lattice defects may cause local charge traps on the graphene surface, which has a substantial effect on improving the electronic structure and the adsorption capacity of graphene. Liu et al anchored Sc, Zn, Mo, Ru, Rh, Pd and Ag atoms on defective graphene for N 2 reduction reaction and found that a single Mo embedded on nitrogen-doped 555–777 graphene shows eminent catalytic performance [ 19 ]. Arokiyanathan et al calculated the adsorption properties of small Li clusters on graphene with Stone–Wales defect.…”

Section: Introductionmentioning

confidence: 99%

Adsorption Properties of Pd3-Modified Double-Vacancy Defect Graphene toward SF6 Decomposition Products

Pang

Cai

et al. 2020

Sensors

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In this study, we investigate Pd3-cluster-modified 555–777 graphene (Pd3-graphene) as a novel resistor-type gas sensor to detect SF6 decomposition products based on density functional theory calculations. We obtained and minutely analyzed the relevant parameters of each most stable adsorption configuration to explore the microscopic mechanism during gas adsorption. Theoretical results reveal that Pd3-graphene shows great adsorption capacity and sensitivity toward those decompositions. High adsorption energies and abundant charge transfer amounts could guarantee a stable adsorption structure of decomposition gases on Pd3-graphene surface. The complex change of density of states verifies a strong chemical reaction between the gases and the surface. Moreover, the conductivity of Pd3-graphene would improve due to the decrease of energy gap, and the sensitivity was calculated as SOF2 > H2S > SO2 > SO2 F2. This work provides an effective method to evaluate the operation status of SF6 gas-insulated equipment.

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Section: Introductionmentioning

confidence: 99%

Adsorption Properties of Pd3-Modified Double-Vacancy Defect Graphene toward SF6 Decomposition Products

Pang

Cai

et al. 2020

Sensors

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“…Liu et al used the DFT to screen a series of single metal atoms (Sc to Zn, Mo, Ru, Rh, Pd, and Ag)‐anchored defective graphene for the NRR. [ 85 ] First, the stability of single atom‐embedded graphene is estimated by binding the energy and equilibrium distance ( Figure a–e). It is clear that the Sc‐doped graphene holds the most stable configuration due to the most negative binding energy (about −9.5 eV).…”

Section: Graphene Derivatives and Graphene Composite Nrr Electrocatalmentioning

confidence: 99%

“…Liu et al used the DFT to screen a series of single metal atoms (Sc to Zn, Mo, Ru, Rh, Pd, and Ag)anchored defective graphene for the NRR. [85] First, the stability of single atom-embedded graphene is estimated by binding the Reproduced with permission. [66] Copyright 2018, Cell Press.…”

Section: Single Metal Atoms-and Dual Metal Atoms-anchored Graphenementioning

confidence: 99%

“…Reproduced with permission. [85] Copyright 2020, Royal Society of Chemistry. catalysts with excellent NRR performances; however, the experimental works are rare that have to be done in future studies.…”

Section: Single Metal Atoms-and Dual Metal Atoms-anchored Graphenementioning

confidence: 99%

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confidence: 99%

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Graphene Derivatives and Graphene Composite Electrocatalysts for N₂ Reduction Reaction

et al. 2020

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Ammonia (NH3) plays a key role in human society. The conventional Haber–Bosch process under high temperature and pressure is widely used to synthesize NH3, resulting in huge energy costs and serious environmental issues. At present, the electrochemical conversion of nitrogen (N2) and water (H2O) into NH3 at ambient conditions is considered as a promising and alternative method, and electrocatalysts are critical for nitrogen reduction reaction (NRR) to realize NH3 synthesis. Graphene as an emerging 2D material has received significant attention in electrocatalysis NRR due to its unique properties such as high conductivity, specific surface area, a distinct 2D structure, and simplicity for modification. Herein, the electrochemical basis for NRR is provided including reactions in the NRR system, NRR mechanisms, criteria for NRR electrocatalysts (density functional theory and experiments), and verifying the nitrogen source and electrolytes. Then, the effect of doping (nonmetallic elements and single/dual metal atoms) and intrinsic defects on the NRR performance for graphene derivatives is reviewed, and the graphene composite electrocatalysts for NRR are summarized. Furthermore, deep sights and existing issues toward the further development of graphene derivatives and graphene composite electrocatalysts on NRR are discussed.

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Contribution of Theoretical Calculations to Supported Metal Single‐Atom Catalysis

Navarro‐Ruiz

Poteau

Gerber

et al. 2022

Supported Metal Single Atom Catalysis

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Theoretical screening of single atoms anchored on defective graphene for electrocatalytic N₂ reduction reactions: a DFT study

Abstract: The reduction of molecular dinitrogen (N2) to ammonia (NH3) under mild conditions is attractive due to the wide application of ammonia.

Cited by 31 publications

References 59 publications

Adsorption Properties of Pd3-Modified Double-Vacancy Defect Graphene toward SF6 Decomposition Products

Adsorption Properties of Pd3-Modified Double-Vacancy Defect Graphene toward SF6 Decomposition Products

Graphene Derivatives and Graphene Composite Electrocatalysts for N₂ Reduction Reaction

Contribution of Theoretical Calculations to Supported Metal Single‐Atom Catalysis

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Theoretical screening of single atoms anchored on defective graphene for electrocatalytic N2 reduction reactions: a DFT study

Abstract: The reduction of molecular dinitrogen (N2) to ammonia (NH3) under mild conditions is attractive due to the wide application of ammonia.

Cited by 31 publications

References 59 publications

Adsorption Properties of Pd3-Modified Double-Vacancy Defect Graphene toward SF6 Decomposition Products

Adsorption Properties of Pd3-Modified Double-Vacancy Defect Graphene toward SF6 Decomposition Products

Graphene Derivatives and Graphene Composite Electrocatalysts for N2 Reduction Reaction

Contribution of Theoretical Calculations to Supported Metal Single‐Atom Catalysis

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Theoretical screening of single atoms anchored on defective graphene for electrocatalytic N₂ reduction reactions: a DFT study

Graphene Derivatives and Graphene Composite Electrocatalysts for N₂ Reduction Reaction