Controllable hydrogen adsorption and desorption by strain modulation on Ti decorated defective graphene

Liao, Ji-Hai; Zhao, Yu-Jun; Yang, Xiao‐Bao

doi:10.1016/j.ijhydene.2015.07.083

Cited by 31 publications

(18 citation statements)

References 64 publications

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“…The C 2 FeC 2 and C 2 CoC 2 sandwiches are all ferromagnetic metals with high spin polarization at the Fermi level, while C 2 NiC 2 and C 2 VC 2 sandwiches are both nonmagnetic. 36 Our recent study showed that the hydrogen adsorption on Ti decorated defective graphene could be effectively modulated by the strain, 37 which sheds light on the stabilization of high-coverage TM-intercalated BLG. (2) Are there stable ordered structures with respect to the bulk metal?…”

Section: Introductionmentioning

confidence: 99%

High-coverage stable structures of 3d transition metal intercalated bilayer graphene

Liao

Zhao

Tang

et al. 2016

Phys. Chem. Chem. Phys.

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Alkali-metal intercalated graphite and graphene have been intensively studied for decades, where alkali-metal atoms are found to form ordered structures at the hollow sites of hexagonal carbon rings. Using first-principles calculations, we have predicted various stable structures of high-coverage 3d transition metal (TM) intercalated bilayer graphene (BLG) stabilized by the strain. Specifically, with reference to the bulk metal, Sc and Ti can form stable TM-intercalated BLG without strain, while the stabilization of Fe, Co, and Ni intercalated BLG requires the biaxial strain of over 7%. Under the biaxial strain ranging from 0% to 10%, there are four ordered sandwich structures for Sc with the coverage of 0.25, 0.571, 0.684, and 0.75, in which the Sc atoms are all distributed homogenously instead of locating at the hollow sites. According to the phase diagram, a homogenous configuration of C8Ti3C8 with the coverage of 0.75 and another inhomogeneous structure with the coverage of 0.692 were found. The electronic and magnetic properties as a function of strain were also analyzed to indicate that the strain was important for the stabilities of the high-coverage TM-intercalated BLG.

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Section: Introductionmentioning

confidence: 99%

High-coverage stable structures of 3d transition metal intercalated bilayer graphene

Liao

Zhao

Tang

et al. 2016

Phys. Chem. Chem. Phys.

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“…The external force effectively dispersed the impurity atoms modifying the graphene surface, changed the electronic properties of graphene, and improved the hydrogen storage performance. 24 The adsorption energy and hydrogen storage capacity of vacancy graphene were improved as compared to pure graphene. The σ and Π bonds of C atoms connected to the defects were destroyed, and free electrons appeared on the outermost layer of C atoms, increasing the surface activity of graphene.…”

Section: Resultsmentioning

confidence: 99%

“…16,17 Researchers have applied different methods, such as doping and defect modication, 16,[18][19][20][21] to modify the surface of graphene to improve its interaction with hydrogen molecules. [22][23][24] Metal atoms are dispersed better on vacancy graphene than on pure graphene. 3 Vacancy graphene can enhance the interaction between impurity atoms and hydrogen molecules due to the presence of unsaturated C atoms, leading to enhanced hydrogen storage capacity.…”

Section: Introductionmentioning

confidence: 99%

A study on hydrogen storage performance of Ti decorated vacancies graphene structure on the first principle

et al. 2021

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“…[33] In addition, according to theoretical calculations, Ti-decorated graphene can be also used as an ideal media for hydrogen storage, or has the potential of turning graphene into a spin-filtering device. [34][35][36] Although carbon materials decorated with atomically dispersed Ti atoms have been theoretically investigated and predicted with many attractive applications, unfortunately, so far such material has never been synthesized experimentally.…”

Section: When Serving As Non-pt Cathode Materials In Dye-sensitized Somentioning

confidence: 99%

A Novel Single‐Atom Electrocatalyst Ti₁/rGO for Efficient Cathodic Reduction in Hybrid Photovoltaics

et al. 2020

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Single‐atom catalysts (SACs) are a frontier research topic in the catalysis community. Carbon materials decorated with atomically dispersed Ti are theoretically predicted with many attractive applications. However, such material has not been achieved so far. Herein, a Ti‐based SAC, consisting of isolated Ti anchored by oxygen atoms on reduced graphene oxide (rGO) (termed as Ti1/rGO), is successfully synthesized. The structure of Ti1/rGO is characterized by high‐angle annular dark‐field scanning transmission electron microscopy and X‐ray absorption fine structure spectroscopy, being determined to have a five coordinated local structure TiO5. When serving as non‐Pt cathode material in dye‐sensitized solar cells (DSCs), Ti1/rGO exhibits high electrocatalytic activity toward the tri‐iodide reduction reaction. The power conversion efficiency of DSCs based on Ti1/rGO is comparable to that using conventional Pt cathode. The unique structure of TiO5 moieties and the crucial role of atomically dispersed Ti in Ti1/rGO are well understood by experiments and density functional theory calculations. This emerging material shows potential applications in energy conversion and storage devices.

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Controllable hydrogen adsorption and desorption by strain modulation on Ti decorated defective graphene

Cited by 31 publications

References 64 publications

High-coverage stable structures of 3d transition metal intercalated bilayer graphene

High-coverage stable structures of 3d transition metal intercalated bilayer graphene

A study on hydrogen storage performance of Ti decorated vacancies graphene structure on the first principle

A Novel Single‐Atom Electrocatalyst Ti₁/rGO for Efficient Cathodic Reduction in Hybrid Photovoltaics

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Controllable hydrogen adsorption and desorption by strain modulation on Ti decorated defective graphene

Cited by 31 publications

References 64 publications

High-coverage stable structures of 3d transition metal intercalated bilayer graphene

High-coverage stable structures of 3d transition metal intercalated bilayer graphene

A study on hydrogen storage performance of Ti decorated vacancies graphene structure on the first principle

A Novel Single‐Atom Electrocatalyst Ti1/rGO for Efficient Cathodic Reduction in Hybrid Photovoltaics

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A Novel Single‐Atom Electrocatalyst Ti₁/rGO for Efficient Cathodic Reduction in Hybrid Photovoltaics