Unveiling the Computational Insights into Na‐Decorated Hydrogen‐Substituted Graphdiyne for Efficient Tracing and Trapping of Nitrogen and its Oxides

Abstract

Addressing air pollution is a critical concern, particularly in the context of tracing and trapping nitrogen and its oxides (N2, N2O, NO, NO2) emitted from fuel combustion. In this context, this study delves into the potential of recently discovered Hydrogen-substituted Graphdiyne (HsGDY) and to enhance its adsorption capabilities by incorporating sodium (Na) metal atom computationally. Herein, the strategic sites for Na atom decoration on HsGDY is identified and the most stable site R1 with Eads = −0.820 eV is chosen for subsequent NOx adsorption studies. Through DFT calculations, we assess the adsorptive capacity of NOx gases onto both HsGDY and Na-decorated HsGDY (NaHsGDY) slabs. In particular NO2 gas molecule with Eads = −2.537 eV emphasizes greater adsorption over NaHsGDY slab. Analysis of electronic properties reveals significant reduction in the energy gap (Eg) of the NaHsGDY, indicating heightened reactivity toward NOx gases thereby resulting in substantial increase in the slab’s conductivity. Additionally, charge density difference and Löwdin charge analyses provides consistent evidence supporting enhancement in charge transfer during NOx gases adsorption after Na decoration. The NaHsGDY slab demonstrates high selectivity, sensitivity, and superior performance than HsGDY slab, positioning it as a promising candidate for targeted NOx gas molecules detection.