Departamento de Química Física, Universidad de Valencia, Avda Dr. Moliner, 50, E-46100 Burjassot, Valencia, Spain.
Department of Chemistry, Government College University Faisalabad, Faisalabad 38000, Pakistan.
J Phys Chem A. 2023 Jul 6;127(26):5591-5601. doi: 10.1021/acs.jpca.3c03133. Epub 2023 Jun 23.
We have investigated the adsorption potential of NO (nitrous oxide) over graphene. To do this, we utilized various methods and techniques to calculate the potential of NO over the graphene surface. We performed density functional theory (DFT) calculations for different conformations of NO 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 NO-graphene adsorption. This involves evaluating the system's potential energy as a function of distance and orientation between the NO 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 NO on graphene. The ultimate goal of the study was to gain insights into the fundamental mechanisms and energetics of NO adsorption on graphene, which could be useful for a wide range of applications in areas such as catalysis, sensing, and energy storage.
我们研究了一氧化二氮（笑气）在石墨烯上的吸附潜力。为此，我们利用各种方法和技术来计算 NO 在石墨烯表面上的吸附势能。我们对 NO 在石墨烯表面上的不同构象（包括平行、N 向上、O 向上和随机（约 1000）取向）进行了密度泛函理论（DFT）计算。我们使用不同的力场方法（显著改进的 Lennard-Jones 势能）来获得能够准确描述 NO-石墨烯吸附的最佳相互作用势能。这涉及到评估系统的势能作为 NO 分子与石墨烯表面之间的距离和取向的函数。通过比较不同势能方法的结果，我们旨在确定最适合描述 NO 在石墨烯上吸附行为的方法。该研究的最终目标是深入了解 NO 在石墨烯上吸附的基本机制和能量学，这对于催化、传感和储能等领域的广泛应用可能是有用的。
