Discipline: Chemistry & Chemical Sciences
Subcategory: STEM Research
Kevin Riley - Xavier University of Louisiana
Co-Author(s): Melissa Hoang, Xavier University, New Orleans; Calvin Nguyen, Xavier University, New Orleans; Catherine Nguyen, Xavier University, New Orleans; Tommy Giang, Xavier University, New Orleans
Small molecule pollutants resulting from industrial processes are responsible for many environmental and health related dangers. The first step to ameliorating issues associated with the presence of these small molecules is the ability to detect them in various settings. Many detectors are based on adsorption of small molecules onto a surface, with some associated measurable electrical effect. Semiconductor surfaces are particularly attractive, as there is often a measurable band gap change associated with adsorption. Here we investigate the relative strengths of adsorption for six industrially-generated small molecules, CO, CO2, NO, NO2, CH4, and SO2, on hexagonal boron nitride and planar silicon carbide surfaces using the BLYP-D3BJ/DGDZVP method. Three types of model surfaces, coronene-like (CN), circumcoronene-like (CCN), and circumcircumcoronene-like (CCCN), are investigated here. Calculations are carried out in gas phase and using an implicit solvation (SMD) water environment. It was found that differences in binding energies between CN and CCN surfaces are significant while binding energies for CCN and CCCN surfaces are generally very similar. SO2 is generally the strongest binder by a significant margin while CH4 is the weakest binder.
Funder Acknowledgement(s): NSF - CHE-1832167; ARO - W911NF-18-1-0458
Faculty Advisor: None Listed,
NSF Affiliation: HBCU-UP