Chou-Yi Hsu, Rusul Alabada, Suhas Ballal, Subhash Chandra, Mandeep Kaur, Aashna Sinha, Rahadian Zainul, Mohd Abul Hasan, Saiful Islam
In the current study, DFT estimations were used to explore the influence of Stone-Wales defects on the ZnO nanosheet including its energetic, structural and electronic attributes for the adhesion of Na+ and Na. It was demonstrated that two types of Stone-Wales defects could be created within the ZnO nanosheet, and the stability of these newly defected nanosheets was less than that of the pristine ZnO nanosheet by approximately 59.7 and 61.2 kcal/mol. The most suitable place for the adhesion of Na and Na+ was the heptagonal ring (HR) of Stone-Wales defect and the adhesion energy increased from −1.1 and −2.7 kcal/mol on the pristine ZnO nanosheet to −14.2 and −39.4 kcal/mol on the defected ZnO nanosheet, respectively. An energy barrier of approximately 4.9 kcal/mol had to be overcome by the Na atom so that it could go from a HR to another HR in the defect ZnO nanosheet, which indicated that the ion mobility of defect ZnO nanosheet was higher than that of the pure ZnO nanosheet. Also, the Stone-Wales defects significantly increase the cell voltage. © 2024 Elsevier Ltd
Thunderbird School of Global Management, Arizona State University Tempe Campus, Phoenix, 85004, AZ, United States; Al-Muthanna University, College of Pharmacy, Iraq; Department of Chemistry and Biochemistry, School of Sciences, JAIN (Deemed to be University), Karnataka, Bangalore, India; Department of Electrical Engineering, GLA University, Mathura, 281406, India; Department of Sciences, Vivekananda Global University, Rajasthan, Jaipur, 303012, India; School of Applied and Life Sciences, Division of Research and Innovation, Uttaranchal University, Dehradun, India; 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; College of Engineering, King Khalid University, Abha, 61421, Saudi Arabia; INTI International University, Negeri Sembilan, Nilai, 71800, Malaysia; Superior University, Lahore, Pakistan
