Theoretical Study of Gas Sensing toward Acetone by a Single-Atom Transition Metal (Sc, Ti, V, and Cr)-Doped InP3 Monolayer

Xin Qin; Hao Cui; Lijuan Guo; Xin Li; Qiulan Zhou

doi:10.1021/acsomega.4c05405

Theoretical Study of Gas Sensing toward Acetone by a Single-Atom Transition Metal (Sc, Ti, V, and Cr)-Doped InP₃ Monolayer

ACS Omega. 2024 Oct 30;9(45):45059-45067. doi: 10.1021/acsomega.4c05405. eCollection 2024 Nov 12.

Authors

Xin Qin¹, Hao Cui², Lijuan Guo³, Xin Li⁴, Qiulan Zhou¹

Affiliations

¹ Hunan 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 14th Five-Year Plan" Application Characteristic Discipline of Hunan Province (Clinical Medicine), Changsha Medical University, Changsha 410219, Hunan, China.
² College of Artificial Intelligence, Southwest University, Chongqing 400715, Chongqing, China.
³ School of Basic Medicine, Changsha Medical University, Changsha 410219, Hunan, China.
⁴ Hunan Provincial Key Laboratory of the Research and Development of Novel Pharmaceutical Preparations, "The 14th Five-Year Plan" Application Characteristic Discipline of Hunan Province (Pharmaceutical Science), College of Pharmacy, Changsha Medical University, Changsha 410219, Hunan, China.

Abstract

Acetone (C₃H₆O) gas in the exhaled breath of diabetic patients can be used as an important biomarker for the painless and noninvasive diagnosis of diabetes mellitus. In this paper, based on the density functional theory (DFT), the adsorption behaviors of pristine and single-atom transition metal (X = Sc, Ti, V, and Cr)-doped InP₃ surfaces (denoted as X-InP₃) toward C₃H₆O molecule were examined to explore the potential of these two-dimensional (2D) materials as a sensitive sensor for acetone gas. The calculation results indicate the unfavorable detection property for the pristine 2D-InP₃ surface upon acetone with an unsatisfied gas response (12.4%). The introduction of a single-atom transition metal (Sc, Ti, V, and Cr) into the InP₃ layer has significantly improved the adsorption capacity toward the C₃H₆O molecule. Owing to the high gas response values (-98.0%, 393.3%, and 393.3%), the Ti-InP₃, V-InP₃, and Cr-InP₃ layers show their superiority in C₃H₆O detection at room temperature, in which Ti-InP₃ achieves recycle use through heating at 698 K. Sc-InP₃ is unsuitable for C₃H₆O sensing with a poor response (8.1%). Our work first gives a theoretical predication about the adsorption and sensitive detection performance of pristine and single-atom transition metal (Sc, Ti, V, and Cr)-doped InP₃ upon acetone, which may provide an emerging kind of sensing material for the noninvasive diagnosis of diabetes mellitus indicated by acetone gas.