二维材料中气体分子吸附密度的DFT研究

IF 1.4 4区物理与天体物理 Q3 ENGINEERING, ELECTRICAL & ELECTRONIC

Solid-state Electronics Pub Date : 2025-04-18 DOI:10.1016/j.sse.2025.109116

R. Ortega, L. Donetti, C. Navarro, C. Márquez, F. Gámiz

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引用次数: 0

摘要

在这项工作中，我们探索了使用Langmuir吸附模型的修改版本来描述气体分子在二维结构中的吸附的可能性。为此，计算了MoS2对NH3和N2的吸附密度。为了做到这一点，我们执行了几次DFT计算，其结果用作所提出模型的输入。我们还探讨了模型的局限性和未来的应用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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DFT study of adsorption density of gas molecules in 2D materials

In this work we explore the possibility of using a modified version of the Langmuir adsorption model to describe the adsorption of gas molecules in 2D structures. With this aim in mind, the density of adsorption of NH₃ and N₂ in MoS₂ has been calculated. In order to do that, we have performed several DFT calculations, whose results are used as inputs for the presented model. We also explore the model limitations and future applications.

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来源期刊

Solid-state Electronics 物理-工程：电子与电气

CiteScore

3.00

自引率

5.90%

发文量

212

审稿时长

3 months

期刊介绍： It is the aim of this journal to bring together in one publication outstanding papers reporting new and original work in the following areas: (1) applications of solid-state physics and technology to electronics and optoelectronics, including theory and device design; (2) optical, electrical, morphological characterization techniques and parameter extraction of devices; (3) fabrication of semiconductor devices, and also device-related materials growth, measurement and evaluation; (4) the physics and modeling of submicron and nanoscale microelectronic and optoelectronic devices, including processing, measurement, and performance evaluation; (5) applications of numerical methods to the modeling and simulation of solid-state devices and processes; and (6) nanoscale electronic and optoelectronic devices, photovoltaics, sensors, and MEMS based on semiconductor and alternative electronic materials; (7) synthesis and electrooptical properties of materials for novel devices.