Mohamed J. Saadh, Ali Basem, Zahraa A. Hanoon, Mohammed Al-Bahrani, Johar MGM, Jenny Chen Jie, Khursheed Muzammil, Mohd Abul Hasan, Saiful Islam, Rahadian Zainul
The adhesion behaviour of the o-B2N2 monolayer (OBNML) onto the toxic gasses, namely NH3, HCHO, SO2, and Cl2, was scrutinized through DFT. The adhesion attributes, stet density, differential charge density and the optimal structure of the adhesion systems were investigated, and the findings indicated the stability of the OBNML. Furthermore, to further investigate the gas adhesion attributes, the workfunction, sensitivity, recovery time (RT) and the energy gap were examined. Based on the results, the optimal RT for the OBNML at high temperatures was easier, and the higher sensitivity and the more change in the workfunction also reflected the better adhesion capability of the OBNML. The findings also showed that the OBNML was capable of acting as an adsorbent of these toxic gasses, and it can be useful in practically purifying the air and protecting the environment. © 2024 Elsevier B.V.
Faculty of Pharmacy, Middle East University, Amman, 11831, Jordan; Faculty of Engineering, Warith Al-Anbiyaa University, Karbala, 56001, Iraq; Department of Chemical Engineering and Petroleum industries, Al-Amarah University College, Maysan, Iraq; Chemical Engineering and Petroleum Industries Department, Al-Mustaqbal University, Babylon, 51001, Iraq; Management and Science University, Selangor, Shah Alam, Malaysia; Department of Public Health, College of Applied Medical Sciences, King Khalid University, Khamis Mushait Campus, Abha, Saudi Arabia; Civil Engineering Department, College of Engineering, King Khalid University, Abha, 61421, Saudi Arabia; Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang, Indonesia; Center for Advanced Material Processing, Artificial Intelligence, and Biophysics Informatics (CAMPBIOTICS), Universitas Negeri Padang, Indonesia; Research Fellow, INTI International University, Negeri Sembilan, Nilai, 71800, Malaysia; Professor Fellow, Superior University, Lahore, Pakistan
