N-Functionalized Ti₂C MXene as a High-Performance Adsorbent for Strontium Ions: A First-Principles Study

Abstract

Radionuclide sequestration through adsorption technology has attracted much attention due to its unique characteristics such as high removal efficiency, low cost, and ease of operation. In this work, the interaction mechanism of N-functionalized Ti 2 C MXene (Ti 2 CN 2 ) as a potential adsorbent for the removal of strontium ions is investigated by using the first-principles method. Our results show that surface N atoms are connected to Sr ions by a robust chemical N−Sr bond, which provides a stronger interaction and greater capacity (1.291g g −1 ) of Sr ion adsorption on Ti 2 CN 2 than Ti 2 C with other surficial groups O, F, and OH. Furthermore, the thermal stability of the adsorption structure of Sr on Ti 2 CN 2 with full layer coverage at room temperature is verified by using ab initio molecular dynamics simulations. Our results are expected to provide a new perspective for the design of MXene materials as an adsorbent for radionuclides.

In Situ Synergistic Ti2CTx/W18O49 Heterostructure for Photoelectrochemical Photodetector with Improved and Durable Photoresponse

“…Two-dimensional (2D) materials that are atomically thin have amazing physicochemical properties, including increased optical transparency, outstanding electrical conductivity, and increased mechanical strength. − MXenes, a new class of 2D materials that includes transition metal carbides and/or nitrides, are known for their metallic conductivity, mechanical flexibility, hydrophilia, high transmittance, and chemical stability. − These qualities allow MXenes to be processed in solution at low temperatures and under natural conditions, and Ti 2 CT x , one of the many varieties of MXenes, exhibits remarkable semiconductor capabilities. − Ti 2 CT x has a band gap of 2.32 eV, giving it a broad spectrum of light absorption . Additionally, it has ultrahigh hole mobility of 3.36 × 10 4 cm 2 V –1 s –1 and superhigh carrier mobility of 1 × 10 4 cm 2 V –1 s –1 , which are the highest values in the MXene family. , In addition, compared with its Ti 3 C 2 T x and Ti 4 C 3 T x counterparts, Ti 2 CT x , which has a simpler crystal structure, has better electrochemistry prospects.…”