Adsorption and Sensing Performances of Pristine and Au-Decorated Gallium Nitride Monolayer to Noxious Gas Molecules: A DFT Investigation

Abstract

In this study, the adsorption of noxious gas molecules (NO, Cl2, and O3) on GaN and Au-decorated GaN was systematically scrutinized, and the adsorption energy, bond length, charge, density of state (DOS), partial density of state (PDOS), electron deformation density (EDD), and orbitals were analyzed by the density functional theory (DFT) method. It is found that the interaction between NO and pristine GaN is physical adsorption, while GaN chemically reacts with Cl2 and O3. These observations suggest that pristine GaN may be a candidate for the detection of Cl2 and O3. The highly activated Au-decorated GaN can enhance the adsorption performance toward NO and convert the physical adsorption for NO into chemical adsorption, explaining the fact that precious metal doping is essential for regulating the electronic properties of the substrate material. This further confirms the well-established role of Au-decorated GaN in NO gas-sensing applications. In addition, the adsorption performance of Au-decorated GaN for Cl2 and O3 molecules is highly improved, which provides guidance to scavenge toxic gases such as Cl2 and O3 by the Au-decorated GaN material.

Quantum mechanical modeling of interstellar molecules on cosmic dusts: H2O, NH3, and CO2

“…Some of our results differ from the adsorption energies in Table 4, because of the choice of basis set, different substrates and different substrate sizes. (Leenaerts et al, 2008;Zahedi and Seif, 2011;Lalitha et al, 2017;Safari et al, 2019;Li et al, 2022). Frontiers in Chemistry frontiersin.org…”

“…The graphene-like surface contains 48 carbon atoms, and H is added to the edge to eliminate the edge effect. In addition, the PBE functional was mostly used for 2D material correlation calculations ( Li, et al, 2022 ). Considering that PBE amplification underestimates the non-local interaction, the PBE0-D3 method ( Mehta et al, 2018 ) was adopted to calculate the adsorption energies and the DOS, including the total (TDOS), and partial (PDOS) density of states.…”

“…Moreover, when the absolute value of adsorption energy is more than 0.8 eV, it is chemical adsorption. Otherwise it is physical adsorption ( Li, et al, 2022 ). The energy involved in the equation of E ads is the electronic energy of the system, without considering the influence of temperature.…”