| Title: | A Cr(2)O(3)-doped graphene sensor for early diagnosis of liver cirrhosis: a first-principles study |
| Author(s): | Bhateja Y; Ghosh R; Sponer J; Majumdar S; Cassone G; |
| Address: | "Dept. of Physics, Politecnico Di Milano, Piazza Leonardo da Vinci, 32, 20133 Milano, Italy. yuvam.bhateja@mail.polimi.it. Nil Ratan Sircar Medical College and Hospital, Raja Bazar 138, 700014 Kolkata, India. Institute of Biophysics of the Czech Academy of Sciences, Kralovopolska 135, 61265 Brno, Czechia. Center of Excellence for Green Energy and Sensor Systems, Indian Institute of Engineering Science and Technology, Shibpur, Botanical Garden Road, 711103 Howrah, India. email2sm@gmail.com. Institute for Chemical-Physical Processes, National Research Council of Italy, Viale F. Stagno d'Alcontres 37, 98158 Messina, Italy. cassone@ipcf.cnr.it" |
| ISSN/ISBN: | 1463-9084 (Electronic) 1463-9076 (Linking) |
| Abstract: | "Liver cirrhosis is among the leading causes of death worldwide. Because of its asymptomatic evolution, timely diagnosis of liver cirrhosis via non-invasive techniques is currently under investigation. Among the diagnostic methods employing volatile organic compounds directly detectable from breath, sensing of limonene (C(10)H(16)) represents one of the most promising strategies for diagnosing alcohol liver diseases, including cirrhosis. In the present work, by means of state-of-the-art Density Functional Theory calculations including the U correction, we present an investigation on the sensing capabilities of a chromium-oxide-doped graphene (i.e., Cr(2)O(3)-graphene) structure toward limonene detection. In contrast with other structures such as g-triazobenzol (g-C(6)N(6)) monolayers and germanane, which revealed their usefulness in detecting limonene via physisorption, the proposed Cr(2)O(3)-graphene heterostructure is capable of undergoing chemisorption upon molecular approaching of limonene over its surface. In fact, a high adsorption energy is recorded ( approximately -1.6 eV). Besides, a positive Moss-Burstein effect is observed upon adsorption of limomene on the Cr(2)O(3)-graphene heterostructure, resulting in a net increase of the bandgap ( approximately 50%), along with a sizeable shift of the Fermi level toward the conduction band. These findings pave the way toward the experimental validation of such predictions and the employment of Cr(2)O(3)-graphene heterostructures as sensors of key liver cirrhosis biomarkers" |
| Keywords: | Adsorption Early Diagnosis *Graphite/chemistry Humans Limonene Liver Cirrhosis/diagnosis; |
| Notes: | "MedlineBhateja, Yuvam Ghosh, Ritam Sponer, Jiri Majumdar, Sanhita Cassone, Giuseppe eng England 2022/09/01 Phys Chem Chem Phys. 2022 Sep 14; 24(35):21372-21380. doi: 10.1039/d2cp01793h" |
