CO and CO2 adsorption performance of transition metal-functionalized germanene

In this work, the pristine and transition metal (TM)-functionalized germanene are investigated for sensing applications. Firstly, the detection of CO and CO2 molecules by pristine germanene is considered, and the numerical results show that adsorption energy values are in the physisorption range. Then, the adsorption of CO and CO2 molecules on Cu-, Ag-, and Au-functionalized germanene is studied. Results show that germanene functionalization with TM atoms considerably improves the interaction towards CO molecule when bound through the C atom [CO(C)], in the chemisorption range. On the other hand, numerical results show that the germanene sensing capabilities for the CO(O) and CO2 molecules do not improve with TM, these were adsorbed in the physisorption interval. Results suggest that the TM-functionalized germanene can have potential uses in CO sensing.

Automated summary

This study investigates the sensing capabilities of pristine and transition metal-functionalized germanene for CO and CO2 molecules. The results show that TM-functionalized germanene significantly improves the interaction towards CO molecules bound through the C atom, while the sensing capabilities for CO2 molecules do not enhance with TM functionalization. The findings suggest potential uses of TM-functionalized germanene in CO sensing applications.