Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO2
Joint Authors
Ayub, Khurshid
Hussain, Shahid
Hussain, Abdullah Ijaz
Hussain, Riaz
Mehboob, Muhammad Yasir
Muhammad, Shabbir
Ahmad, Zaheer
Chatha, Shahzad Ali Shahid
Source
Issue
Vol. 2020, Issue 2020 (31 Dec. 2020), pp.1-12, 12 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2020-02-23
Country of Publication
Egypt
No. of Pages
12
Main Subjects
Abstract EN
Adsorption of SO2 on pure B12P12 and Zn-doped B12P12 is investigated through density functional theory methods.
Zn adsorption on BP delivers four optimized geometries: B-Top, P-top, b64, and ring-enlarged geometry with adsorption energies of −57.12 kJ/mol, −14.50 kJ/mol, −22.94 kJ/mol, and −14.83 kJ/mol, respectively.
The adsorption energy of SO2 on pristine boron phosphide is −14.92 kJ/mol.
Interaction of SO2 with Zn-doped boron phosphide gives four different geometries with adsorption energies of −69.76 kJ/mol, −9.82 kJ/mol, −104.92 kJ/mol, and −41.87 kJ/mol.
Geometric parameters such as dipole moment, QNBO, frontier molecular orbital analysis, PDOS, and global indices of reactivity are performed to visualize the changes in electronic properties of B12P12 after Zn and SO2 adsorption.
American Psychological Association (APA)
Hussain, Shahid& Chatha, Shahzad Ali Shahid& Hussain, Abdullah Ijaz& Hussain, Riaz& Mehboob, Muhammad Yasir& Muhammad, Shabbir…[et al.]. 2020. Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO2. Journal of Chemistry،Vol. 2020, no. 2020, pp.1-12.
https://search.emarefa.net/detail/BIM-1181523
Modern Language Association (MLA)
Hussain, Shahid…[et al.]. Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO2. Journal of Chemistry No. 2020 (2020), pp.1-12.
https://search.emarefa.net/detail/BIM-1181523
American Medical Association (AMA)
Hussain, Shahid& Chatha, Shahzad Ali Shahid& Hussain, Abdullah Ijaz& Hussain, Riaz& Mehboob, Muhammad Yasir& Muhammad, Shabbir…[et al.]. Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO2. Journal of Chemistry. 2020. Vol. 2020, no. 2020, pp.1-12.
https://search.emarefa.net/detail/BIM-1181523
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1181523