Exploring the Adsorption Mechanism of N2O on Graphene: A DFT Study on Circum-Coronene for Catalysis, Sensing, and Energy Storage Applications

We have investigated the adsorption potential of N2O (nitrous oxide) over graphene. To do this, we utilized various methods and techniques to calculate the potential of N2O over the graphene surface. We performed density functional theory (DFT) calculations for different conformations of N2O 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 N2O–graphene adsorption. This involves evaluating the system’s potential energy as a function of distance and orientation between the N2O 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 N2O on graphene. The ultimate goal of the study was to gain insights into the fundamental mechanisms and energetics of N2O adsorption on graphene, which could be useful for a wide range of applications in areas such as catalysis, sensing, and energy storage.