Acetone Adsorption Mechanism on Pristine and F‐Terminated Y 2 C MXenes: A First‐Principles Study
Disha M. Bambhaniya, Suresh V. Chaudhary, Sanjeev K. Gupta, P. N. GajjarThe 2D MXenes have attracted considerable interest for gas sensing applications due to their large surface area and tunable surface terminations. Motivated by the experimental realization of Y 2 CF 2 , we employ density functional theory to investigate acetone sensing on pristine and fluorine‐terminated Y 2 C MXenes for diabetes biomarker detection. The optimized pristine Y 2 C exhibits metallic behavior, whereas Y 2 CF 2 shows semiconducting characteristics with a direct bandgap of 1.11 eV. Acetone adsorption was studied in horizontal and vertical orientations on both structures, with most negative adsorption energies of −2.59 eV on Y 2 C and −0.40 eV on Y 2 CF 2 , respectively, indicating strong chemisorption on pristine and weaker physisorption on F‐terminated surfaces. Also, charge transfer analysis reveals that acetone acts as an electron acceptor on pristine Y 2 C but as a donor on Y 2 CF 2 . Further, desorption time, work function, and projected density of states have been investigated to understand the sensing mechanism and surface interactions of acetone on both structures. These results indicate that Y 2 C and Y 2 CF 2 MXenes are promising candidates for acetone biomarker detection, with tunable interaction strengths and favorable sensing properties.