Mowbray, Duncan1; García Lastra, Juan Maria3; Thygesen, Kristian Sommer4; Rubio, A.5; Jacobsen, Karsten Wedel1
1 Department of Physics, Technical University of Denmark2 Theoretical Atomic-scale Physics, Department of Physics, Technical University of Denmark3 Department of Energy Conversion and Storage, Technical University of Denmark4 Center for Nanostructured Graphene, Center, Technical University of Denmark5 unknown
We demonstrate a “bottom up” approach to the computational design of a multifunctional chemical sensor. General techniques are employed for describing the adsorption coverage and resistance properties of the sensor based on density functional theory and non-equilibrium Green's function methodologies, respectively. Specifically, we show how Ni and Cu doped metallic (6,6) single-walled carbon nanotubes may work as effective multifunctional sensors for both CO and NH3.