Oscillating Adsorption Thermodynamics of Small Molecules on Graphene, or Defect Graphene as Sensors by Maritha W. & Khoa N.
Our research involves study of two-dimensional materials which are crystalline structure of single layer of atoms. The aim of the study is to detect thermodynamic properties of these 2D gaseous sensor material at low concentrations as they interact with other molecules. More specifically, the adsorption energies and their influence on the band structure of the material were calculated through Density Function Theory using Qunatum Expresso. The interactions between sheets graphene and molecules including carbon monoxide (CO) and nitrogen monoxide (NO) were calculated. Further more, analysis of single and multiple molecule adsorptions on both pristine and defective sheets in various positions and orientations were analyzed. Currently, we have over one hundred models of various combinations of the aforementioned variables....