Adsorption properties of O2 on the unequal amounts of binary co-doped graphene by B/N and P/N: A density functional theory study

Han, Chuan; Chen, Zhenqian

doi:10.1016/j.apsusc.2018.12.019

Cited by 20 publications

(17 citation statements)

References 47 publications

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“…This occurs through the vacant orbital of B conjugated with the p system of carbon which is used to extract the electrons. [14,80,81] Subsequently, this leads to the adsorption of oxygen molecules or an *OOH radical, followed by OÀ O bond cleavage and reduction of O 2 to water that occurs on the positively charged boron active sites. Furthermore, the boron atoms in the CÀ NÀ BÀ C and the CÀ NÀ BÀ NÀ C bonds in the BÀ N co-doped graphene lattice were the most energetically favourable sites for O 2 adsorption.…”

Section: Metal-free B/n Graphene Electrocatalysts For Use In Fcsmentioning

confidence: 99%

“…Furthermore, the boron atoms in the CÀ NÀ BÀ C and the CÀ NÀ BÀ NÀ C bonds in the BÀ N co-doped graphene lattice were the most energetically favourable sites for O 2 adsorption. [80,81] As a result, the mechanism for the reduction of the chemisorbed oxygen molecules on the B atoms occurs via formation of a À BÀ OÀ O epoxide adduct. Once the À BÀ OÀ O adduct is formed, the hydrophobicity of the À CH group on the substrate inhibits the solvation of the middle O in the À BÀ OÀ O adduct, enabling easy reduction of the terminal O to water.…”

Section: Metal-free B/n Graphene Electrocatalysts For Use In Fcsmentioning

confidence: 99%

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Co‐doping Graphene with B and N Heteroatoms for Application in Energy Conversion and Storage Devices

et al. 2022

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Graphene, as an important member of the twodimensional (2D) class of materials, has been used extensively in a large spectrum of applications due to its remarkable properties. In addition to its properties and its easy modulation through intentional doping with boron (B) and nitrogen (N) heteroatoms leads to the production of graphene derivatives that exhibits a comprehensive arsenal of fascinating properties. More importantly, the different electronegativities of boron and nitrogen heteroatoms bestows graphene with a variety of new and/or improved electromagnetic, catalytic, physicochemical, and optical properties. As a result, doped graphene derivatives have been explored in catalysis, biotechnology, sensors, water purification, and used in many other applications. Nonetheless, there is a shortage of data on the use of B/N co-doped graphene nanomaterials in renewable energy conversion and storage technology. Therefore, this article aims to provide an overview on the recent progress and future aspects of several key applications of B/N co-doped graphene nanomaterials in these areas of energy and storage.

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Section: Metal-free B/n Graphene Electrocatalysts For Use In Fcsmentioning

confidence: 99%

Section: Metal-free B/n Graphene Electrocatalysts For Use In Fcsmentioning

confidence: 99%

Co‐doping Graphene with B and N Heteroatoms for Application in Energy Conversion and Storage Devices

et al. 2022

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“…Since its discovery, graphene has been chosen as a principle material towards adsorption and desorption processes because of its low dimensionality and large surface area to volume ratio [19]. Indeed, molecular adsorption on graphene has been the focus of copious theoretical [20][21][22][23] and experimental [24][25][26] investigations. Due to the physical π-π interaction with a number of chemical species, graphene can be appraised as an appropriate material for catalyst and sensors [27].…”

Section: Accepted Manuscriptmentioning

confidence: 99%

Adsorption mechanism of ferrocene molecule on pristine and functionalized graphene

Nigar

Wang

Imtiaz

et al. 2019

Applied Surface Science

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The adsorption behavior and stable geometries of ferrocene molecule on pristine, oxygen and hydroxyl functionalized graphene surfaces are investigated by using first principle density functional calculations based on the PBE-D2 method, which uses GGA-PBE functional with the incorporation of van der Waals (VDW) forces. Our calculations reveal that on all graphene substrates (pristine, oxygen and hydroxyl functionalized), the ferrocene molecule adsorbed with its molecular axis parallel to the surface. Oxygen and hydroxyl functionalized graphene systems have higher adsorption energies, higher charge transfer values and shorter adsorption heights as compared to the pristine graphene. It is concluded that sandwich type π-π interaction along with the van der Waals forces plays a major role in these adsorptions. The physisorption of ferrocene

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“…Graphene has generated considerable interest in the field of gas detection due to its extraordinary structural and electronic properties, such as ultra-high specific surface area, high electron mobility, and low electrical noise [11,12]. Certain graphene-based sensors depend on changes in conductivity of graphene sheets due to changes in localized carrier density caused by surface adsorption, which acts as an electron donor or acceptor [13][14][15]. Compared to other nanoscale gas sensors, graphene is more appropriate for highly sensitive marked chemical sensors because every exposed carbon atom can provide information from the surrounding environment [16].…”

Section: Introductionmentioning

confidence: 99%

Sensing Properties of Vacancy and Pd-Doped Graphene Layer: A First-Principles Study

Zhang

et al. 2021

Preprint

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In this paper, the effect of SO2 adsorption on graphene (intrinsic, vacancy, and doped) is investigated for structural and electronic properties to exploit their potential applications as a gas sensor. The adsorption energy, charge transfer, magnetic moment, density of states, as well as band structure of the SO2 molecule on the vacancy and doped graphene systems are thoroughly discussed. The most stable adsorption site for SO2 on various graphene sheets is also identified and reported. It is found that SO2 molecule is weakly adsorbed on intrinsic graphene (IG) with low adsorption energy. In contrast, vacancy defect and Pd doping significantly enhance the strength of interaction between SO2 molecule and the modified substrates. The dramatic increase in adsorption energy and charge transfer of these systems are expected to induce significant changes in the electrical conductivity of the vacancy graphene (VG) and Pd-doped graphene (PdG) sheets. Furthermore, the results present the potential of Pd-doped vacancy graphene (Pd-VG) for molecular sensor application.

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Adsorption properties of O2 on the unequal amounts of binary co-doped graphene by B/N and P/N: A density functional theory study

Cited by 20 publications

References 47 publications

Co‐doping Graphene with B and N Heteroatoms for Application in Energy Conversion and Storage Devices

Co‐doping Graphene with B and N Heteroatoms for Application in Energy Conversion and Storage Devices

Adsorption mechanism of ferrocene molecule on pristine and functionalized graphene

Sensing Properties of Vacancy and Pd-Doped Graphene Layer: A First-Principles Study

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