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Gas adsorption analog simulation method of graphene doped composite material

A gas adsorption, composite material technology, applied in design optimization/simulation, computer material science, instruments, etc., can solve the problems of weak adsorption effect and limit the application of graphene, and achieve the effect of improving the adsorption effect

Pending Publication Date: 2022-06-21
JIANGSU UNIV OF SCI & TECH
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Problems solved by technology

[0004] Graphene is particularly sensitive to the environment due to its large specific surface area, and can be used as an adsorption material for gas sensors. However, due to the chemical inertness of carbon atoms in graphene and its relatively stable physical properties, the adsorption of intrinsic graphene on gas molecules The effect is weak, which limits the application of graphene in gas sensing

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  • Gas adsorption analog simulation method of graphene doped composite material

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Embodiment Construction

[0032] The technical solutions of the present invention will be further described below with reference to the accompanying drawings.

[0033] In this embodiment, simulation software is used to calculate the structure, energy band and density of states of graphene after doping with transition metal elements and the graphene system after adsorbing gas.

[0034] The lattice constant of the graphene original cell is 0.2462 nm, which is extended to a graphene supercell of 5 × 5 × 1. Each primitive cell contains 2 carbon atoms, and the supercell contains a total of 50 carbon atoms. A vacuum layer with a thickness of 2 nm was taken in the direction perpendicular to the graphene layers to avoid graphene interlayer interference. The doping method of transition metal elements is as follows: first remove a carbon atom, and then fill the vacancy of the carbon atom with a doping metal atom. In this way, the energy of the doping system can be minimized as much as possible.

[0035] In th...

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Abstract

The invention discloses a gas adsorption simulation method for a graphene-doped composite material. The method comprises the following steps: establishing an intrinsic graphene atom model by using modeling software Materials Studio; establishing a graphene doping system; establishing a gas molecule model; carrying out geometric optimization on the doped graphene system and gas molecules; a density functional theory is combined with a plane wave pseudopotential method to carry out analogue simulation calculation on an adsorption structure, an energy band structure, state density, differential charge and the like before and after gas is adsorbed to doped graphene. According to the invention, analog simulation calculation of the system structure, the energy band structure, the state density and the charge density after the metal-doped graphene adsorbs different gases is realized; the metal-doped graphene can open the band gap of the graphene and enhance charge transfer, and can change the band gap to different degrees by adsorbing different gases, thereby providing reference for research and development of a novel graphene-based gas sensor.

Description

technical field [0001] The invention relates to a graphene gas adsorption simulation method, in particular to a gas adsorption simulation method of a graphene-doped composite material. Background technique [0002] In 2004, British scientist Andre Geim et al. used the micromechanical exfoliation method to prepare single-layer graphene, which opened the curtain of graphene research. Graphene is a two-dimensional material with a honeycomb planar structure formed by the accumulation of carbon atoms. The thickness of single-layer graphene is 0.34nm, the C-C covalent bond length is 0.142nm, and the specific surface area can reach 2630m. 2 / g. The researchers found that graphene has excellent physical properties and can stably stay on the substrate. Graphene has excellent physical and chemical properties, the Young's modulus is up to 1TPa, the tensile strength is 130GPa, the thermal conductivity of single-layer graphene is up to 5300W / m K, and the carrier mobility can reach 1500...

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C10/00G16C60/00G06F30/20G06F113/26
CPCG16C10/00G16C60/00G06F30/20G06F2113/26
Inventor 朱鹏程汤富张豪汪淑芬张行斌
Owner JIANGSU UNIV OF SCI & TECH
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