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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 NH 3 .

Designing multifunctional chemical sensors using Ni and Cu doped carbon nanotubes