Exploring the Adsorption Mechanism of N<sub>2</sub>O on Graphene: A DFT Study on Circum-Coronene for Catalysis, Sensing, and Energy Storage Applications
Waqas Amber Gill, Muhammad Ramzan Saeed Ashraf Janjua
Abstract
We have investigated the adsorption potential of N 2 O (nitrous oxide) over graphene. To do this, we utilized various methods and techniques to calculate the potential of N 2 O over the graphene surface. We performed density functional theory (DFT) calculations for different conformations of N 2 O on the graphene surface, including parallel, N-up, and O-up and random (∼1000) orientations. We used different force field methods (significantly Improved Lennard-Jones potential) to obtain the best interaction potential that could accurately describe the N 2 O–graphene adsorption. This involves evaluating the system’s potential energy as a function of distance and orientation between the N 2 O molecule and the graphene surface. By comparing the results of different potential methods, we aimed to identify the most appropriate one that could best describe the adsorption behavior of N 2 O on graphene. The ultimate goal of the study was to gain insights into the fundamental mechanisms and energetics of N 2 O adsorption on graphene, which could be useful for a wide range of applications in areas such as catalysis, sensing, and energy storage.