α‐Tellurene Doped with Rubidium: A Promising 2D Material for Noble Gas Separation

Abstract

This study investigates the potential of Rb‐doped α ‐tellurene ( α ‐Te) as a high‐performance material for noble gas (Xe/Kr) separation using first‐principles density functional theory calculations. Pristine α ‐Te exhibits superior adsorption capabilities compared to undoped graphene and graphdiyne, with Xe binding energies of −0.274 eV. Rb doping significantly enhances adsorption, achieving remarkable energies of −1.533 eV for Xe and −1.444 eV for Kr at T‐sites, accompanied by substantial charge transfer (0.057 e for Xe). Electronic structure analysis reveals strong hybridization near the Fermi level, with Xe showing a prominent peak at −5 eV, indicating stronger orbital hybridization, while Kr exhibits weaker interaction at −6 eV. Molecular dynamics simulations confirm the material's stability and reversibility at 300 K, with adsorption distances of ≈3.9 Å (Xe) and 3.5 Å (Kr). These results demonstrate that Rb‐doped α ‐Te outperforms conventional carbon‐based materials and offers a promising, energy‐efficient separation of Xe/Kr mixtures in nuclear waste treatment applications.