Theoretical study of adsorption of gas (CO, CO2, NH3) by metal (Au, Ag, Cu)-doped single-layer WS2

IF 2.1 4区 化学 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY Journal of Molecular Modeling Pub Date : 2024-09-03 DOI:10.1007/s00894-024-06118-5
Danqi Zhao, Yang Wen, Zhiqiang Li, Yan Cui, Yimin Zhao, Teng-Fei Lu, Ming He, Bo Song, Zhihua Zhang
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Abstract

Context

The adsorptions of gas (CO, CO2, NH3) by metal (Au, Ag, Cu)-doped single layer WS2 are studied by density functional theory. The doping of metal atoms makes WS2 behave as n-type semiconductors. The final adsorption sites for CO, CO2, and NH3 are close to the atomic sites of the doped metal. The adsorptions of CO and NH3 gases on Cu/WS2, Ag/WS2, and Au/WS2 are dominated by chemisorption. The doped metal atoms enhance the hybridization of the substrate with the gas molecular orbitals, which contributes to the charge transfer and enhances the adsorption of the gas with the material surface. The adsorptions of CO and NH3 on Cu/WS2 and Ag/WS2 allow favorable desorption in a short time after heating. The single-layer Cu/WS2 is proved to have the potential to be used as a reliable recyclable sensor for CO. This work provides a theoretical basis for developing high-performance WS2-based gas sensors.

Methods

In this paper, the adsorption energy, electronic structure, charge transfer, and recovery time of CO, CO2, and NH3 in the doped system have been investigated based on the CASTEP code of density functional theory. The exchange correlation function used is the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA). The TS (Tkatchenko-Scheffler) dispersion correction method was used to involve the effects of van der Waals interaction on the adsorption energies for all adsorption system. The ultrasoft pseudopotentials are chosen and the plane-wave cut-off energies are set to 500 eV. The k-point mesh generated by the Monkhorst package scheme is used to perform the numerical integration of the Brillouin zone and 5 × 5 × 1 k-point grid is used. The tolerances of total energy convergence, maximum ionic force, ionic displacement, and stress component are 1.0 × 10−5 eV/atom, 0.03 eV/Å, 0.001 Å, and 0.05 GPa, respectively.

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掺杂金属(金、银、铜)的单层 WS2 对气体(CO、CO2、NH3)吸附的理论研究。
背景:密度泛函理论研究了掺杂金属(金、银、铜)的单层 WS2 对气体(CO、CO2、NH3)的吸附。金属原子的掺杂使 WS2 表现为 n 型半导体。CO、CO2 和 NH3 的最终吸附位点靠近掺杂金属的原子位点。Cu/WS2、Ag/WS2 和 Au/WS2 上的 CO 和 NH3 气体吸附主要是化学吸附。掺杂的金属原子增强了基底与气体分子轨道的杂化,从而促进了电荷转移并增强了气体对材料表面的吸附。CO 和 NH3 在 Cu/WS2 和 Ag/WS2 上的吸附可以在加热后短时间内实现良好的解吸。事实证明,单层 Cu/WS2 有潜力用作可靠的可回收 CO 传感器。这项工作为开发基于 WS2 的高性能气体传感器提供了理论依据:本文基于密度泛函理论的 CASTEP 代码,研究了 CO、CO2 和 NH3 在掺杂体系中的吸附能、电子结构、电荷转移和回收时间。所使用的交换相关函数是 Perdew-Burke-Ernzerhof (PBE) 广义梯度近似(GGA)。使用 TS(Tkatchenko-Scheffler)色散校正法计算了范德华相互作用对所有吸附体系吸附能的影响。选择了超软伪势,并将平面波截止能设置为 500 eV。使用 Monkhorst 软件包方案生成的 k 点网格对布里渊区进行数值积分,网格为 5 × 5 × 1 k 点网格。总能量收敛、最大离子力、离子位移和应力分量的公差分别为 1.0 × 10-5 eV/原子、0.03 eV/埃、0.001 埃和 0.05 GPa。
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来源期刊
Journal of Molecular Modeling
Journal of Molecular Modeling 化学-化学综合
CiteScore
3.50
自引率
4.50%
发文量
362
审稿时长
2.9 months
期刊介绍: The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling. Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry. Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.
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