Transition-Metal Tailored $Ga_{2}O_{2}$ Monolayer: From Room-Temperature Gas Sensing to Chemical Scavenging

Abstract

Pristine $Ga_{2}O_{2}$ monolayers suffer from poor sensitivity and weak molecular capture, limiting their application in toxic gas detection and environmental detoxification. Here, we employ first-principles density functional theory (DFT) calculations to investigate the gas sensing and scavenging properties of $Ga_{2}O_{2}$ monolayers substitutionally tailored via seven transition-metals (TM): Pd, Zn, Zr, Mo, Ag, Ti, and Pt. All TM-substituted monolayers exhibit negative formation and binding energies, negligible lattice distortion, and structural stability in molecular dynamics simulations. Performance evaluation against eight toxic industrial and three environmental gases reveals functionalities ranging from selective, reusable room-temperature sensing to permanent molecular capture. Ag substitution exhibits exceptional selectivity for $NO$ with moderate adsorption strength (~-0.83eV), an up to eight-order-of-magnitude conductivity enhancement, besides facilitating reusable $O_2$ and $NO_2$ detection. Additionally, Pd-, Zn-, Zr-, and Mo substitutions tune selectivity toward $NO$, $NO_2$, $CO_2$, $CO$, and $O_2$. Coming to applications towards toxic gas capture, Zr- and Mo-substituted systems selectively scavenge oxidizing gases, whereas Ti and Pt act as universal scavengers. Further analysis reveals that Pd- and Ag-substituted monolayers remain selective for $NO$, while Zn substitution favors $NO_2$ detection even in ambient atmospheric conditions. Thus, these tailored $Ga_{2}O_{2}$ monolayers offer a practical platform for atmospheric monitoring and detoxification.