Revealing intrinsic spin coupling in transition metal-doped graphene

Zhou, Han; Hu, Xiuli; Fang, Wei‐Hai; Su, Neil Qiang

doi:10.1039/d2cp00906d

Cited by 8 publications

(8 citation statements)

References 94 publications

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“…The planewave cutoff energy of 500 eV is used, and the energies and residual forces are converged to 10 –5 eV and 0.01 eV/Å for electronic and geometric optimizations, respectively. In this work, we only consider the ground spin state for all atomic and electronic structure calculations; further considering more spin states in the future will give a more comprehensive picture of the catalytic properties of the materials. , Through testing, it is found that the influence of different k -point samplings on the adsorption Gibbs free energy is insignificant (usually less than 0.1 eV). Besides, since the lattice parameters a and b have exceeded 20 Å, too dense k -points will greatly increase the computational cost.…”

Section: Methodsmentioning

confidence: 99%

Metallated Graphynes as Efficient Single-Atom Electrocatalysts for Nitric Oxide Reduction to Ammonia

Fang

2023

J. Phys. Chem. C

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Direct electrochemical ammonia synthesis from nitric oxide is regarded as an attractive strategy to degrade NO contaminants into valuable NH3, but the scarcity of high-efficiency and durable electrocatalysts to facilitate such a process impedes its applications. The emerging transition metal 1,3,5-triethynylbenzene frameworks (TM-TEB), combining the superiorities of single-atom metal centers and graphynes, offer attractive possibilities in electrochemical catalysis. This work comprehensively studies the TM-TEB systems (for TM from the first three d-block series) and explores their potential applications as electrocatalysts for the NO reduction reaction (NORR) to value-added NH3. By developing rational strategies, the systems with TM = Cr, Pd, and Pt are successfully screened out as the NORR-to-NH3 electrocatalysts with superiority catalytic activity. With further consideration of the selectivity, Cr-TEB is identified as a promising candidate with high catalytic activity and outstanding selectivity. Interestingly, both the ΔG *NO and integrated crystal orbital Hamilton population (ICOHP) of TM-NO or N–O could be suitable descriptors to demonstrate the catalytic activity of the NORR to NH3. This work has fundamental scientific implications for understanding the TM-TEB systems and demonstrates their great potential as the electrocatalysts for the NORR to NH3, which will motivate further exploration of the applications of TM-TEB in catalysis.

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Section: Methodsmentioning

confidence: 99%

Metallated Graphynes as Efficient Single-Atom Electrocatalysts for Nitric Oxide Reduction to Ammonia

Fang

2023

J. Phys. Chem. C

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“…These gates can be realized based on different spin-dependent current-voltage characteristics [ 42 ]. The work by the Han Zhou group thoroughly examines the spin couplings between transition metal atoms doped on graphene and demonstrates how they may be used to create various logic gates for spintronic device design [ 43 ]. The spin-coupling effect can manifest a certain distance dependence and space propagation, as further confirmed by the impacts of the number of carbon layers and the distance between doped metal atoms on the logic gate implementation.…”

Section: Applicationsmentioning

confidence: 99%

Recent Advances in the Spintronic Application of Carbon-Based Nanomaterials

2023

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The term “carbon-based spintronics” mostly refers to the spin applications in carbon materials such as graphene, fullerene, carbon nitride, and carbon nanotubes. Carbon-based spintronics and their devices have undergone extraordinary development recently. The causes of spin relaxation and the characteristics of spin transport in carbon materials, namely for graphene and carbon nanotubes, have been the subject of several theoretical and experimental studies. This article gives a summary of the present state of research and technological advancements for spintronic applications in carbon-based materials. We discuss the benefits and challenges of several spin-enabled, carbon-based applications. The advantages include the fact that they are significantly less volatile than charge-based electronics. The challenge is in being able to scale up to mass production.

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“…More importantly, 2D materials possess a high specific surface area with the ultimate exposure of atoms, which can provide a large number of sites for surface modification to regulate intrinsic properties. Surface modification with chemical species (atom, ions, molecules) can induce charge doping, spin coupling, and lattice strain in 2D materials, tailoring their electronic structures and magnetic interactions, whereby new properties and functionalities are created [ 7 , 8 , 9 , 10 , 11 , 12 ]. The introduction of surface modification methods has resulted in the research on 2D materials flourishing further, which has caused vigourous development in the past decade.…”

Section: Introductionmentioning

confidence: 99%

Interlayer Chemical Modulation of Phase Transitions in Two-Dimensional Metal Chalcogenides

et al. 2023

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Two-dimensional metal chalcogenides (2D-MCs) with complex interactions are usually rich in phase transition behavior, such as superconductivity, charge density wave (CDW), and magnetic transitions, which hold great promise for the exploration of exciting physical properties and functional applications. Interlayer chemical modulation, as a renewed surface modification method, presents congenital advantages to regulate the phase transitions of 2D-MCs due to its confined space, strong guest–host interactions, and local and reversible modulation without destructing the host lattice, whereby new phenomena and functionalities can be produced. Herein, recent achievements in the interlayer chemical modulation of 2D-MCs are reviewed from the aspects of superconducting transition, CDW transition, semiconductor-to-metal transition, magnetic phase transition, and lattice transition. We systematically discuss the roles of charge transfer, spin coupling, and lattice strain on the modulation of phase transitions in the guest–host architectures of 2D-MCs established by electrochemical intercalation, solution-processed intercalation, and solid-state intercalation. New physical phenomena, new insight into the mechanism of phase transitions, and derived functional applications are presented. Finally, a prospectus of the challenges and opportunities of interlayer chemical modulation for future research is pointed out.

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Revealing intrinsic spin coupling in transition metal-doped graphene

Abstract: Graphene materials offer attractive possibilities in spintronics due to the unique atomic and electronic structures, which contrasts with their limited applications in the design of sophisticated spintronic devices. This should...

Cited by 8 publications

References 94 publications

Metallated Graphynes as Efficient Single-Atom Electrocatalysts for Nitric Oxide Reduction to Ammonia

Metallated Graphynes as Efficient Single-Atom Electrocatalysts for Nitric Oxide Reduction to Ammonia

Recent Advances in the Spintronic Application of Carbon-Based Nanomaterials

Interlayer Chemical Modulation of Phase Transitions in Two-Dimensional Metal Chalcogenides

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