tailieunhanh - Toxic gases on B12 Borophene: The selective adsorption

In this work, the adsorption ability of β12 borophene towards some main harmful gases was investigated. The first-principles calculations were employed to obtain the adsorption configurations and the adsorption energies of CO, NO, CO2, NH3, and NO2 on 12 borophene. The vdW interactions are taken into account by using three functionals: revPBE-vdW, optPBE-vdW, and vdW-DF2. | VNU Journal of Science Mathematics Physics Vol. 36 No. 2 2020 66-73 Original Article Toxic Gases on β12 Borophene the Selective Adsorption Ta Thi Luong1 2 Pham Trong Lam1 Dinh Van An1 3 4 1 Nanotechnology Program VNU Vietnam-Japan University Luu Huu Phuoc My Dinh I Nam Tu Liem Hanoi Vietnam 2 Department of Chemistry Institute of Environment Vietnam Maritime University Hai Phong Vietnam 3 Group of Computational Physics and Simulation of Advanced Materials Institute of Applied Technology - Thu Dau Mot University Binh Duong 820000 Vietnam 4 Center for Atomic and Molecular Technologies Graduate School of Engineering Osaka University Japan Received 13 February 2020 Revised 13 March 2020 Accepted 31 March 2020 Abstract Borophene a new member of the 2D material family was proven theoretically and empirically in many recent studies that it has a unique structure and promising properties applied in batteries and electronic devices. In this work the adsorption ability of β12 borophene towards some main harmful gases was investigated. The first-principles calculations were employed to obtain the adsorption configurations and the adsorption energies of CO NO CO2 NH3 and NO2 on 12 borophene. The vdW interactions are taken into account by using three functionals revPBE-vdW optPBE-vdW and vdW-DF2. The most stable configurations and diffusion possibilities of the gas molecules on the surface of 12 borophene were determined visually by using our Computational DFT-based Nanoscope. The nature of bonding and interaction between gas molecules and 12 borophene were disclosed by using the density of states analysis and Bader charge analysis. Remarkably borophene exhibits as a highly selective adsorbent when having great interactions with NOx gases outweigh the others. Keywords 12 borophene DFT adsorption toxic gases 2D materials. ________ Corresponding author. Email address https 2588-1124 66 . Luong et al. VNU Journal of Science .

• Toán học
• Toxic gases
• 2D materials
• The selective adsorption
• The 2D material family
• Electronic devices
• A highly selective adsorbent
• Khóa luận tốt nghiệp
• Quantum simulationm
• Surface of borophene
• D materials
• Molecular orbital
• Kỷ yếu hội nghị khoa học
• Hội nghị khoa học Vật lý và Khoa học vật liệu
• Density functional theory
• First principles calculations
• Hydrogen terminated germanene
• Activated carbon
• Adsorption material
• Respiratory protective equipment
• Kinetic adsorbent
• Adsorb toxic acidic gases
• Organic substances