Adsorption performance of harmful gas molecules over copper decorated aluminene: A DFT study
Muhammad Hassan,
Iram Ibrahim,
Abdul Majid
et al.
Abstract:Detecting hazardous and toxic gases and their removal from environment is essential for human health. 2D materials plays vital role for gas sensing or scavenging. Density functional theory (DFT) was applied to investigate the adsorption of six toxic gases (CO, COS, NO, NO2, CH4O, and CH2N2) on Cu-decorated Aluminene surface. Aluminene preserve its metallic character after copper decoration. The greater values of adsorption energy (-2.72 eV, -0.92 eV, -3.39 eV, -2.14 eV, -2.66 eV and − 2.95 eV respectively) pro… Show more
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