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Peer-reviewedCC BY-NCRSC advances

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

  • Xin Qin1
  • Lijuan Guo2
  • Weiwei Tang2
  • Qiulan Zhou1
  • Li Li3
  1. 1Hunan Provincial Key Laboratory of the Traditional Chinese Medicine Agricultural Biogenomics, Hunan Provincial University Key Laboratory of the Fundamental and Clinical Research on Functional Nucleic Acid, The First Affiliated Hospital, Changsha Medical University Changsha 410219 P. R. China
  2. 2School of Basic Medicine, Changsha Medical University Changsha 410219 P. R. China
  3. 3School of Pharmaceutical Sciences, Hunan Medical College Huaihua 418000 P. R. China
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Abstract

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.

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Cite

BibTeXRIS
BibTeX
@article{qin2026acetone,
  title = {{Acetone sensing with a single-atom transition metal (Fe, Co, Ni, Mn, Pd, and Zn)-doped InP3 monolayer: a theoretical study}},
  author = {Xin Qin and Lijuan Guo and Weiwei Tang and Qiulan Zhou and Li Li},
  journal = {RSC advances},
  year = {2026},
  month = oct,
  doi = {10.1039/d6ra04908g},
  url = {https://europepmc.org/article/PMC/PMC13656014},
  note = {CC BY-NC},
}
RIS
TY  - JOUR
TI  - Acetone sensing with a single-atom transition metal (Fe, Co, Ni, Mn, Pd, and Zn)-doped InP3 monolayer: a theoretical study
AU  - Xin Qin
AU  - Lijuan Guo
AU  - Weiwei Tang
AU  - Qiulan Zhou
AU  - Li Li
PY  - 2026
DA  - 2026/10/12
JO  - RSC advances
DO  - 10.1039/d6ra04908g
UR  - https://europepmc.org/article/PMC/PMC13656014
AB  - 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.
SN  - 2046-2069
ER  -