TY - JOUR

T1 - Density Functional Theory Studies of MXene-Based Nanosensors for Detecting Volatile Organic Compounds in Meat Spoilage Assessment

AU - Vovusha, Hakkim

AU - Bae, Hyeonhu

AU - Lee, Seunghan

AU - Park, Jusang

AU - Raza, Ali

AU - Kotmool, Komsilp

AU - Hussain, Tanveer

AU - Lee, Hoonkyung

N1 - Funding Information: This project was supported by Konkuk University in 2022. T.H. acknowledges the support by the NCI Adapter Scheme, with computational resources provided by NCI Australia, an NCRIS-enabled capability supported by the Australian Government. K.K. and T.H. acknowledge the NSRF of Thailand under the Fundamental Fund (Grant No. RE-KRIS/FF66/17). ThaiSC partially supported with computing facility. This work was supported by the National Supercomputing Center with supercomputing resources including technical support (KSC-2022-CRE-0225). Publisher Copyright: © 2023 American Chemical Society.

PY - 2023

Y1 - 2023

N2 - Emission of selected volatile organic compounds (VOCs), such as methylamine (MA), dimethylamine (DMA), and trimethylamine (TMA), is associated with certain microbial reactions, causing intrinsic decomposition and spoilage of meat and fish. Efficient detection of MA, DMA, and TMA is vital for meat and fish spoilage assessment. Here, density functional theory (DFT) calculations are used to study the sensing properties of selected MXene monolayers (M2CTx; M = Ti, Nb, V; Tx = O, OH, F) toward MA, DMA, and TMA. We found that the binding energies of MA (−0.29 to −1.08 eV), DMA (−0.39 to −1.15 eV), and TMA (−0.28 to −1.19 eV) on M2CTx are ideal for reversible sensing. Appropriate binding of these VOCs is associated with measurable changes in the electronic properties of M2CTx, which is essential for a highly efficient sensing mechanism. Further, we used the Langmuir adsorption model to explore the sensing characteristics of M2CTx monolayers in varied temperature and pressure environments. Among the studied systems, Nb2C(OH)2 exhibits excellent sensing capabilities toward DMA and TMA at concentrations below parts per million (ppm), whereas Nb2CF2 exhibits selective adsorption of MA at concentrations below ppm. We strongly believe that our findings will pave the way for the development of highly sensitive nanosensors for monitoring the spoilage of meat and fish products.

AB - Emission of selected volatile organic compounds (VOCs), such as methylamine (MA), dimethylamine (DMA), and trimethylamine (TMA), is associated with certain microbial reactions, causing intrinsic decomposition and spoilage of meat and fish. Efficient detection of MA, DMA, and TMA is vital for meat and fish spoilage assessment. Here, density functional theory (DFT) calculations are used to study the sensing properties of selected MXene monolayers (M2CTx; M = Ti, Nb, V; Tx = O, OH, F) toward MA, DMA, and TMA. We found that the binding energies of MA (−0.29 to −1.08 eV), DMA (−0.39 to −1.15 eV), and TMA (−0.28 to −1.19 eV) on M2CTx are ideal for reversible sensing. Appropriate binding of these VOCs is associated with measurable changes in the electronic properties of M2CTx, which is essential for a highly efficient sensing mechanism. Further, we used the Langmuir adsorption model to explore the sensing characteristics of M2CTx monolayers in varied temperature and pressure environments. Among the studied systems, Nb2C(OH)2 exhibits excellent sensing capabilities toward DMA and TMA at concentrations below parts per million (ppm), whereas Nb2CF2 exhibits selective adsorption of MA at concentrations below ppm. We strongly believe that our findings will pave the way for the development of highly sensitive nanosensors for monitoring the spoilage of meat and fish products.

KW - adsorption

KW - electronic structure

KW - MXenes

KW - reversible sensing

KW - volatile organic compounds

U2 - 10.1021/acsanm.3c03846

DO - 10.1021/acsanm.3c03846

M3 - Journal article

AN - SCOPUS:85174971866

VL - 6

SP - 18592

EP - 18601

JO - ACS Applied Nano Materials

JF - ACS Applied Nano Materials

SN - 2574-0970

IS - 19

ER -