Designing Novel Zn-Decorated Inorganic B 12 P 12 Nanoclusters with Promising Electronic Properties: A Step Forward toward Efficient CO 2 Sensing Materials

• Published in: ACS omega 2020-06, Vol.5 (25), p.15547-15556
• Main Authors: Hussain, Shahid, Shahid Chatha, Shahzad Ali, Hussain, Abdullah Ijaz, Hussain, Riaz, Mehboob, Muhammad Yasir, Gulzar, Tahsin, Mansha, Asim, Shahzad, Nabeel, Ayub, Khurshid
• Format: Article
• Language: English
• ISSN: 2470-1343; 2470-1343
• DOI: 10.1021/acsomega.0c01686

Gas sensing materials have been widely explored recently owing to their versatile environmental and agriculture monitoring applications. The present study advocates the electronic response of Zn-decorated inorganic B P nanoclusters to CO gas. Herein, a series of systems CO -Zn-B P ( ) are designed by adsorption of CO on Zn-decorated B P nanoclusters, and their electronic properties are explored by density functional theory. Initially, placement of Zn on B P delivers four geometries named as , with adsorption energy values of -57.12, -22.94, -21.03, and -14.07 kJ/mol, respectively, and CO adsorption on a pure B P nanocage delivers one geometry with an adsorption energy of -4.88 kJ/mol. However, the interaction of CO with systems confers four geometries named as ( = -75.12 kJ/mol), ( = -25.89 kJ/mol), ( = -42.43 kJ/mol), and ( = -28.73 kJ/mol). Various electronic parameters such as dipole moment, molecular electrostatic potential analysis, frontier molecular orbital analysis, , global descriptor of reactivity, and density of states are also estimated in order to understand the unique interaction mechanism. The results of these analyses suggested that Zn decoration on B P significantly favors CO gas adsorption, and a maximum charge separation is also noted when CO is adsorbed on the Zn-B P nanocages. Therefore, the Zn-decorated B P nanocages are considered as potential candidates for application in CO sensors.