DFT insights into the gas sensing performance of M <sub>2</sub> X (M = Zr, Hf; X = C, N) MXenes and their Janus derivatives for toxic gases
Muhitul Islam, Siraj Ud Daula Shamim, Bivas Kumar Dash, Aditi Ahmed Ananna, Mohammad Sadiqur Rahman, Tanu Arefin, Afiya Akter Piya
Abstract
Toxic gases (CO, NO, NO 2 , and SO 2 ) adsorbed on the HfZrN surface.
Topics & Concepts
MXenesAdsorptionChemistryMaterials scienceJanusDensity functional theoryCarbon monoxideToxic gasGas phaseInorganic chemistryMXene and MAX Phase Materials2D Materials and ApplicationsBoron and Carbon Nanomaterials Research