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COMSOL Simulations of molecular sieve based Gas Sensor

POSTER

Abstract

The gas sensing mechanisms of robust and selective solid state gas sensor, composed of electrodeposited, 2D layered manganese dioxide (MnO2) synthesized on quasi-freestanding epitaxial graphene (EG) on silicon (SiC) heterostructure is explored. The large interlayer spacing of MnO2 of 0.74 nm, can act as a molecular sieve, increasing the selectivity of the heterostructure sensor by rejecting larger molecules. The interlayer can also be tuned though intercalation of cations, which can increase the permeance of target gases. The permeance of gases, with varying kinetic diameters through these interlayers is not well understood. Using the Particle Tracing for Fluid Flow physics module in COMSOL~ shows the interaction of molecules within the interlayer spacing being investigated, observing the molecular sieving capabilities of the heterostructure to validate its potential as a selective gas sensor. Our results will show the 0.364nm size particles (Nitrogen) flowing towards the MnO2 layers, from here we can either see the particles are rejected or flowing through the layers which in both scenarios increases the selectivity.~ Additionally, we designed a built-in potential model to show electrical interaction within the MnO2-EG heterostructure with gold contacts. The simulation from the built-in model gives results of the electric potential, electron concentration and hole concentration, which shows the flow of the current with the charge potential. The results we gain from the simulation models are used to compare with physical experimental results of the gas sensor.~

Authors

  • Kendra Rivers

    Suffolk County Community College/University of Maryland, College Park

  • Kristin Rabosky

    Middle Tennessee State University, University of Alabama Tuscaloosa, Swarthmore College, CT Clinical Innovation Center, Department of Radiology, Mayo Clinic, Rochester, MN, Bard College, Wright State University, University of Michigan, University of Hawai'i-Manoa, Rice University, University of Alaska Fairbanks, University of Utah, South Dakota School of Mines and Technology, Furman University, University of Notre Dame, Theoretical Physics Division, Institute of High Energy Physics, the Chinese Academy of Sciences, Peng Huanwu Center for Fundamental Theory, University of Science and Technology China, University of Cambridge, University of Kansas, SLAC National Accelerator Laboratory, Planetary Science Institute, Iowa State University, College of Idaho, University of Washington, Bothell, Ottawa Hills High School, Case Western Reserve University, Yale University and Strasbourg Astronomical Observatory, Yale University, Korea Astronomy and Space Science Institute, NOIRLab, Purdue University, Korea Instotute for Advanced Study, Perimeter Institute, Rutgers University, University of Maryland, Juniata College, Columbia University, City University of New York / American Museum of Natural History, Columbia University / American Museum of Natural History, Morehead State University, Hofstra University, Occidental College, Georgia Institute of Technology, School of Physics and Astronomy, University of Minnesota, The Oskar Klein Centre, Department of Astronomy, University of Mississippi, Stanford/KIPAC/SLAC, University of Connecticut, Kansas State University, Vassar College, Penn State, Department of Chemistry and Biochemistry, Worcester Polytechnic Institute, Department of Physics, Worcester Polytechnic Institute, Clark University, University of Illinois at Urbana-Champaign, Rhodes College, Rensselaer Polytechnic Institute, Harvard University, Cornell University, Air Force Research Lab, Wright-Patterson AFB, Ohio 45433, Air Force Research Lab, Wright-Patterson AFB, Ohio 45433 & UES, Inc., 4401 Dayton-Xenia Rd, Dayton, OH 45432, Department of Physics, University of Dayton, Dayton Ohio & Air Force Research Lab, Wright-Patterson AFB, Ohio 45433, Los Alamos National Laboratory, Utah State University, Ramapo College of NJ, Brookhaven National Laboratory, Research Center of Topological Functional Materials and Henan Key Laboratory of Photovoltaic Materials, Henan Univers., Brookhaven National Laboratory, Montclair State University, Weber State University