"Modeling of Complex Systems" Seminar

The increasing amount of greenhouse gases like CO2 and toxic gases like NO2, SO2, and CO due to the massive industry and engine exhaust are putting in danger the environment and climate evolution also influencing negatively the quality of people’s life. 2D materials are in focus due to their high surface-to-volume ratio and stability and can be useful for gas sensing, chemical adsorption, and catalytic purposes. Among all of them, we havechosen MBenes due to their excellent electronic, thermal, transport, mechanical, and physicochemical properties. In addition, MBenes exhibit a great capability of adsorption of small molecules and they do not require surface passivation for stabilization. As newcomers to the family of 2D materials, only some of the MBenes have been obtained experimentally and their research is still mostly limited to theoretical investigations. In this work, we perform first-principles calculations to investigate the adsorption of eight molecules, CO, CO2, H2O, NH3, NO2, SO2, O2, and N2 on Cr2B2,Fe2B2, and Zr2B2 (Figure 1), assessing their potential as catalysts, gas adsorbents, or gas sensors. To this end, optimal adsorption sites, charge transfer, electronic structure, transport properties, recovery time, and magnetism are systematically investigated to understand the mechanisms that govern the interaction between the gas molecules and the MBenes. Our findings point to the conclusion that their behavior as gas sensors or gas adsorbents is not only dependent on the molecule but also on the MBene itself. Among all of them, in general, Fe-based MBenes are the most suitable as gas sensors with the shortest recovery times, whereas the Zr-based MBene is better capable of adsorbing the pollutants leading, however, to its degradation.

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This seminar will be held in hybrid mode: in room 1.40 (Faculty of Physics, UW) & via ZOOM link: https://uw-edu-pl.zoom.us/j/96352290812?pwd=aUpMNUxDcGNVaXdONEZ1bUh5Z1dkUT09 Meeting ID: 963 5229 0812, Passcode: 932844