Acetone sensing with a single-atom transition metal (Fe, Co, Ni, Mn, Pd, and Zn)-doped InP₃ monolayer: a theoretical...

Acetone (C₃H₆O) in the exhaled breath of diabetic patients serves as an important biomarker for the noninvasive diagnosis of diabetes mellitus. In this work, based on density functional theory (DFT), we theoretically examined six single-atom transition metal (Fe, Co, Ni, Mn, Pd, and Zn)-doped InP₃ monolayers (denoted as M-InP₃) as C₃H₆O gas sensors to screen suitable electrochemical materials for non-invasive diabetes detection. The adsorption and cycling performances of M-InP₃ (M = Fe, Co, Ni, Mn, Pd, and Zn) toward the C₃H₆O molecule were investigated, and the calculation results indicate that single-atom transition metal (Fe, Co, Ni, Mn, Pd, and Zn) doping greatly enhances the C₃H₆O adsorption capacity of the InP₃ monolayer. The Zn-InP₃ monolayer exhibits a suitable gas response (-100%) and a short recovery time (0.1 s) at 298 K, making it potentially applicable as a room-temperature reusable acetone sensor. Fe-InP₃ and Pd-InP₃ deliver high gas responses (-96% and -86%, respectively) to C₃H₆O, positioning them as promising candidates for acetone. Pd-InP₃ achieves rapid recycling within 81 s at 373 K. The long desorption times and low response values of C₃H₆O make the Mn-InP₃, Co-InP₃ and Ni-InP₃ surfaces unsuitable for C₃H₆O detection. This work presents a theoretical study of the adsorption and recyclability of C₃H₆O on six single-atom transition metal (Fe, Co, Ni, Mn, Pd, and Zn)-doped InP₃ monolayers, potentially offering a new class of sensing materials for acetone sensors in the non-invasive diagnosis of diabetes mellitus.