ACS Applied Materials & Interfaces, Год журнала: 2025, Номер unknown
Опубликована: Апрель 15, 2025
Hydrogen titanium oxide (HTO) is a promising material to efficiently extract lithium ions from oil, gas, or geothermal brines. Tremendous experimental efforts, including doping selective foreign elements into HTO materials, have been performed improve their performances; however, clear mechanistic understanding still missing. Here, ab initio molecular dynamics (AIMD) simulations are carried out investigate the effects of wide range possible dopants (Pb, Zr, Sn, Mo, Fe, Mn, Ni, and Si) on adsorption, which, best my knowledge, never studied in literature. Simulation results show that, for dopant sizes larger than Ti Mo), maximum Li adsorption capacity limited by characteristic Li-poor/Li-rich phase transition; smaller (Fe, Si), decreases due early crystal volume shrinkages that result free energy minimum. These helpful guiding future research directions more efficient lithium-ion sieve materials.
Язык: Английский