Open AccessToxic Gases on β12 Borophene: the Selective Adsorption
Author(s) -
Ta Thi Luong,
Pham Trong Lam,
Van An Dinh
Publication year - 2020
Publication title -
tạp chí khoa học đại học quốc gia hà nội: toán - lý (vnu journal of science: mathematics - physics)
Language(s) - English
Resource type - Journals
eISSN - 2615-9341
pISSN - 2588-1124
DOI - 10.25073/2588-1124/vnumap.4463
Subject(s) - borophene , van der waals force , adsorption , molecule , density functional theory , chemical physics , materials science , computational chemistry , nanotechnology , chemistry , organic chemistry
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 adsorbability of β12 – borophene towards some main poisonous gases was investigated. Herein, first-principle calculations were employed to obtain the adsorption configurations, adsorption energy of CO, NO, CO2, NH3, and NO2 on b12 – borophene by using three van der Waals correlation functionals: revPBE-vdW, optPBE-vdW, and vdW-DF2. Also, the most stable configurations and diffusion possibilities of the gas molecules on the surface of b12 – borophene were determined visually by using Computational DFT-based Nanoscope. The nature of bonding and interaction between gas molecules and b12 – 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.