Unveiling the role of Pt doping on the sensor behavior of graphene-based ternary (Boron)x-(Nitrogen)y-(Carbon)z for (x=y=1, z=2) monolayer for detection of NO2 and SO2 gases

IF 2.7 4区生物学 Q2 BIOCHEMICAL RESEARCH METHODS

Journal of molecular graphics & modelling Pub Date : 2025-05-16 DOI:10.1016/j.jmgm.2025.109080

Mustafa Habeeb Chyad , Abdulrahman T. Ahmed , Shoira Formanova , Jayanti Makasana , M.M. Rekha , Aman Shankhyan , T. Anand , Kamal Kant Joshi , Mustafa Shakir , Ahmed M. Naglah

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引用次数: 0

Abstract

Fabricating efficient sensors for detecting various gasses is one of the major challenges in environmental monitoring and safety. There has been extensive research in recent years into the applications of 2D nanomaterials as gas sensors thanks to their great surface-to-volume ratio as well as adjustable electronic characteristics. The current study, by employing DFT, aimed at examining the sensing capability of graphene-based ternary (Boron)_x-(Nitrogen)_y-(Carbon)_z for (x = y = 1, z = 2) (BNC₂) in detecting gasses, with a particular emphasis on the adhesion of H₂, H₂S, NO₂, and SO₂ onto both bare and platinum-doped BNC₂ (Pt@BNC₂). The findings indicated that the Pt atom exhibited a strong binding affinity to the BNC₂, albeit with a slight protrusion from the plane. The Pt@ BNC₂ demonstrated the most robust interaction with gasses, especially NO₂ and SO₂. The charge transport analysis revealed that the majority of gasses functioned as acceptors of charges, with NO₂ and SO₂ displaying considerable electron acquisition from the Pt@BNC₂. Furthermore, recovery time analyses indicated that doping the Pt atom significantly improved the capability of Pt@BNC₂ in sensing gasses in comparison to the bare BNC₂, particularly in detecting NO₂ and SO₂. The current study highlighted the adaptability of Pt@BNC₂ in both sensing and capturing gasses, being conducive to fabricating sophisticated sensing devices and preserving the environment.

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揭示Pt掺杂对石墨烯基三元（硼）x-（氮）y-（碳）z （x=y=1, z=2）单层NO2和SO2气体检测传感器行为的影响

制造高效的传感器来检测各种气体是环境监测和安全的主要挑战之一。近年来，由于二维纳米材料具有较大的表面体积比和可调节的电子特性，其在气体传感器中的应用得到了广泛的研究。目前的研究，通过使用DFT，旨在检测石墨烯基三元（硼）x-（氮）y-（碳）z对（x = y = 1, z = 2）（BNC2）检测气体的传感能力，特别强调H2， H2S， NO2和SO2在裸BNC2和铂掺杂BNC2上的粘附（Pt@BNC2）。结果表明，Pt原子与BNC2具有很强的结合亲和力，尽管在平面上有轻微的突出。Pt@ BNC2与气体的相互作用最强，尤其是NO2和SO2。电荷输运分析表明，大多数气体都是电荷的受体，NO2和SO2从Pt@BNC2获得了大量的电子。此外，恢复时间分析表明，与裸露的BNC2相比，掺杂Pt原子显著提高了Pt@BNC2在传感气体中的能力，特别是在检测NO2和SO2方面。目前的研究强调了Pt@BNC2在传感和捕获气体方面的适应性，有利于制造复杂的传感设备和保护环境。

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来源期刊

Journal of molecular graphics & modelling 生物-计算机：跨学科应用

CiteScore

5.50

自引率

6.90%

发文量

216

审稿时长

35 days

期刊介绍： The Journal of Molecular Graphics and Modelling is devoted to the publication of papers on the uses of computers in theoretical investigations of molecular structure, function, interaction, and design. The scope of the journal includes all aspects of molecular modeling and computational chemistry, including, for instance, the study of molecular shape and properties, molecular simulations, protein and polymer engineering, drug design, materials design, structure-activity and structure-property relationships, database mining, and compound library design. As a primary research journal, JMGM seeks to bring new knowledge to the attention of our readers. As such, submissions to the journal need to not only report results, but must draw conclusions and explore implications of the work presented. Authors are strongly encouraged to bear this in mind when preparing manuscripts. Routine applications of standard modelling approaches, providing only very limited new scientific insight, will not meet our criteria for publication. Reproducibility of reported calculations is an important issue. Wherever possible, we urge authors to enhance their papers with Supplementary Data, for example, in QSAR studies machine-readable versions of molecular datasets or in the development of new force-field parameters versions of the topology and force field parameter files. Routine applications of existing methods that do not lead to genuinely new insight will not be considered.