2025 - Sustainable Industrial Processing Summit
SIPS2025 Volume 14. Intl. Symp on Multiscale, Modelling, Nanotechnology and Modelling Materials
| Editors: | F. Kongoli, D. Bammann, R. Das, J.B. Jordon, R. Prabhu, A. Rajendran, P. Trovalusci, M. de Campos |
| Publisher: | Flogen Star OUTREACH |
| Publication Year: | 2025 |
| Pages: | 214 pages |
| ISBN: | 978-1-998384-64-8 (CD) |
| ISSN: | 2291-1227 (Metals and Materials Processing in a Clean Environment Series) |
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FIRST-PRINCIPLES INSIGHTS INTO GAS ADSORPTION MECHANISMS ON CuO SURFACES FOR SENSING APPLICATIONS
Abylay Tangirbergen1; Gani Yergaliuly1; Baktiyar Soltabayev1;1NAZARBAYEV UNIVERSITY, Astana, Kazakhstan;
Type of Paper: Regular
Id Paper: 305
Topic: 71
Abstract:
Copper oxide (CuO) has emerged as a promising candidate for chemiresistive gas sensors due to its intrinsic p-type semiconducting nature, cost-effectiveness, and strong interaction with a wide range of toxic and volatile organic compounds. In this study, density functional theory (DFT) was employed to investigate the adsorption behavior of various gas molecules, including NO, NO₂, CO, CH₂O, ethanol, and acetone, on the CuO (111) surface.The adsorption energies revealed a clear trend in gas-surface interactions: NO exhibited the strongest binding (-2.96 eV), followed by CO (-2.34 eV), acetone (-1.90 eV), ethanol (-1.755 eV), formaldehyde (-0.471 eV), and NO₂ (-0.107 eV). Structural analysis of adsorption configurations indicated distinct bonding motifs and charge redistribution pathways that correlate with adsorption strength. Strong chemisorption was observed for NO and CO, while weaker physisorption dominated for NO₂ and formaldehyde.These findings provide fundamental insights into the selectivity and sensitivity of CuO-based gas sensors, highlighting NO and CO as the most responsive analytes. The study demonstrates that theoretical modeling can serve as a predictive tool for screening gas–sensor interactions, guiding the rational design of next-generation CuO-based sensing devices for environmental and health monitoring.