Статья

Transition metal doped graphdiyne like BN monolayer a promising 2D material for reusable SO2 gas with a high selectively

Maher Ali RushoDepartment of Lockheed Martin Engineering Management, University of Colorado, Boulder, Boulder, CO 80309, USAAbdulrahman Qais KhaleelDepartment of Medical Instruments Engineering, College of Engineering, University of Al Maarif, Al Anbar 31001, IraqPrakash KanjariyaMarwadi University Research Center, Department of Physics, Faculty of Science, Marwadi University, Rajkot 360003 Gujarat, IndiaAnjan KumarDepartment of electronics and communication engineering, GLA University, Mathura 281406, IndiaAsha RajivDepartment of Physics & Electronics, School of Sciences, JAIN (Deemed to be University), Bangalore, Karnataka, IndiaShaxnoza SaydaxmetovaDepartment of Chemistry and Its Teaching Methods, Tashkent State Pedagogical University, Tashkent, UzbekistanRana Warid MayaResearch Center, Mazaya University College, IraqIssa Farhan DyabOptical Techniques Department, College of Health and Medical Techniques, Al-Mustaqbal University, 51001 Babylon, IraqKhursheed MuzammilDepartment of Public Health, College of Applied Medical Sciences, Khamis Mushait, King Khalid University, Abha, 62561, Saudi Arabia

Inorganic Chemistry Communicationsjournal2025en

ABI

Аннотация

• SO 2 sensing TM supported on g-BNNSs was investigated by DFT calculation . • Rh- g-BNNSs monolayer exhibits ideal adsorption and sensing properties for SO 2 . • The LOL and ELF analysis help to understand mechanism the excellent applicability. Sulfur dioxide (SO 2 ) is a harmful gas with significant environmental impacts, acting as both a greenhouse gas and a contributor to ozone layer depletion. To combat these effects, various measures are required to decrease SO 2 emissions, such as implementing more efficient farming techniques, using nitrogen fertilizers responsibly, and adopting sophisticated technologies for detecting and trapping sulfur dioxide. Researchers have explored the use of boron nitride graphdiyne nanosheets (g-BN) in developing chemical and optical sensors to enhance SO 2 detection in the atmosphere. By conducting DFT-D3 and TD-DFT level calculations, they investigated how SO 2 adsorbs onto pure g-BN and g-BN modified with transition metals (TM: Co, Rh, Ir). Findings revealed that while SO 2 physically adsorbs onto g-BN and most TM@g-BN systems, Rh@g-BN exhibited moderate interaction and displayed promising sensitivity and recovery time at room temperature. Notably, Rh@g-BN demonstrated the highest sensitivity to SO 2 adsorption compared to other nanosheets. Additionally, Rh@g-BN effectively distinguished SO 2 from other gases like H 2 , H 2 S, H 2 O, N 2 , and CH 4 , making it a reliable sensor material for selective SO 2 detection in the environment. Investigation into work function sensors indicated that Rh@g-BN had the most significant response, with a change of 44.05 % in the system’s work function when gas is adsorbed. Overall, Rh@g-BN proved to be a stable and effective electronic sensor material for detecting SO 2 molecules selectively in environmental settings.

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Темы

2D Materials and Applications MXene and MAX Phase Materials Ammonia Synthesis and Nitrogen Reduction

Идентификаторы

DOI: 10.1016/j.inoche.2025.114554

Цитирования и источники

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