Version 1
: Received: 9 June 2024 / Approved: 10 June 2024 / Online: 11 June 2024 (08:15:40 CEST)
How to cite:
Anvari, N.; Ghorbanzadeh Ahangari, M. G.; Jahanshahi, M.; Dargahi, S. Probing Methanol Adsorption on Two-Dimensional Nanopar-ticles: A Comprehensive Density Functional Theory Study. Preprints2024, 2024060594. https://doi.org/10.20944/preprints202406.0594.v1
Anvari, N.; Ghorbanzadeh Ahangari, M. G.; Jahanshahi, M.; Dargahi, S. Probing Methanol Adsorption on Two-Dimensional Nanopar-ticles: A Comprehensive Density Functional Theory Study. Preprints 2024, 2024060594. https://doi.org/10.20944/preprints202406.0594.v1
Anvari, N.; Ghorbanzadeh Ahangari, M. G.; Jahanshahi, M.; Dargahi, S. Probing Methanol Adsorption on Two-Dimensional Nanopar-ticles: A Comprehensive Density Functional Theory Study. Preprints2024, 2024060594. https://doi.org/10.20944/preprints202406.0594.v1
APA Style
Anvari, N., Ghorbanzadeh Ahangari, M. G., Jahanshahi, M., & Dargahi, S. (2024). Probing Methanol Adsorption on Two-Dimensional Nanopar-ticles: A Comprehensive Density Functional Theory Study. Preprints. https://doi.org/10.20944/preprints202406.0594.v1
Chicago/Turabian Style
Anvari, N., Mohsen Jahanshahi and Sajjad Dargahi. 2024 "Probing Methanol Adsorption on Two-Dimensional Nanopar-ticles: A Comprehensive Density Functional Theory Study" Preprints. https://doi.org/10.20944/preprints202406.0594.v1
Abstract
In this research, we utilize density functional theory (DFT) to study and investigate the adsorption process of methanol on three unique two-dimensional nanomaterials, namely BN, Graphene, and AlN. Eight sites for BN, AlN, and six sites for graphene were considered to reach full structural optimization. By conducting comprehensive simulations and analyses, we discovered diverse adsorption configurations and energy levels, which indicate different interaction strengths between methanol and the three 2D nanomaterials. Remarkably, AlN exhibits superior adsorption capabilities when compared to Graphene and BN which can be explained by attributable to the nature of charge transfer between the adsorbate and the adsorbent. For methanol adsorption on AlN, the strongest adsorption energy was (-0.5532 eV), and the amount of charge transferred from methanol to AlN was found to be (+0.075). For BN, the strongest adsorption energy was (-0.1351 eV), and the amount of charge transferred from methanol to BN was (+0.022). The density of states results indicated that the bandgap decreased, with a shift to the right. In contrast, for methanol adsorption on graphene, the strongest adsorption energy was found to be (-0.073 eV), and the amount of charge transferred from methanol to graphene was (+0.004). The density of states results showed no change in the bandgap. Our findings underscore the superiority of AlN’s potential over BN and Graphene for applications requiring efficient methanol adsorption, such as gas separation and storage technologies. This study emphasizes the superiority of AlN over Graphene and BN for tasks that necessitate effective methanol adsorption.
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
