First-principles study of CO adsorption using metal-doped single vacancy defective graphene

IF 2.4 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications Pub Date : 2025-08-15 DOI:10.1016/j.ssc.2025.116108

Yuanye Tian, Yuhang Ding, Liuxu Zhao, Chunlei Kou, Miao Zhang, Lili Gao

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Abstract

In this study, we investigate the adsorption behavior of CO molecules on pristine graphene, single vacancy defective graphene, and metal-doped single vacancy defective graphene using first-principles calculations based on density functional theory. By comparing the adsorption energy, adsorption distance, charge transfer, charge density differences, band structure, density of states, and work function of CO molecules on different substrates, we demonstrate that single vacancy defective moderately enhance CO adsorption on graphene compared to pristine graphene. Doping single vacancy defective graphene with metal atoms significantly improves the adsorption energy, increases charge transfer, and reduces the adsorption distance between the substrate and CO. Notably, transition metals Mn and Ni exhibit the strongest interaction with CO gas when doped into single vacancy defective graphene, and Mn-SVG and Ni-SVG are suitable for CO detection in controlled environments, which demonstrating their potential as CO gas sensor materials. This study not only offers critical insights for developing CO gas sensor materials but also suggests a novel strategy for designing other polar gas sensors.

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掺杂金属的单空位缺陷石墨烯吸附CO的第一性原理研究

在本研究中，我们利用基于密度泛函理论的第一性原理计算，研究了CO分子在原始石墨烯、单空位缺陷石墨烯和金属掺杂单空位缺陷石墨烯上的吸附行为。通过比较不同基质上CO分子的吸附能、吸附距离、电荷转移、电荷密度差异、能带结构、态密度和功函数，我们证明了与原始石墨烯相比，单空位缺陷适度增强了CO在石墨烯上的吸附。金属原子掺杂单空位缺陷石墨烯显著提高了吸附能，增加了电荷转移，减小了基体与CO之间的吸附距离。值得注意的是，过渡金属Mn和Ni在掺杂单空位缺陷石墨烯时与CO气体的相互作用最强，Mn- svg和Ni- svg适合在受控环境下检测CO，显示了它们作为CO气体传感器材料的潜力。这项研究不仅为开发CO气体传感器材料提供了重要的见解，而且为设计其他极性气体传感器提供了一种新的策略。

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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来源期刊

Solid State Communications 物理-物理：凝聚态物理

CiteScore

3.40

自引率

4.80%

发文量

287

审稿时长

51 days

期刊介绍： Solid State Communications is an international medium for the publication of short communications and original research articles on significant developments in condensed matter science, giving scientists immediate access to important, recently completed work. The journal publishes original experimental and theoretical research on the physical and chemical properties of solids and other condensed systems and also on their preparation. The submission of manuscripts reporting research on the basic physics of materials science and devices, as well as of state-of-the-art microstructures and nanostructures, is encouraged. A coherent quantitative treatment emphasizing new physics is expected rather than a simple accumulation of experimental data. Consistent with these aims, the short communications should be kept concise and short, usually not longer than six printed pages. The number of figures and tables should also be kept to a minimum. Solid State Communications now also welcomes original research articles without length restrictions. The Fast-Track section of Solid State Communications is the venue for very rapid publication of short communications on significant developments in condensed matter science. The goal is to offer the broad condensed matter community quick and immediate access to publish recently completed papers in research areas that are rapidly evolving and in which there are developments with great potential impact.