Hello, very interesting work, first time reading about tin carbide. I'm not that familiar with the details of theoretical calculations like the ones you presented, but wanted to ask if temperature is involved in the simulations. Could it be used to modulate and reduce the adsorption of CO?
Luis said…
Hello Martin, all the density-functional calculations are performed at zero Kelvin, but certainly temperature can be used to reduce the adsorption, or eventually desorb the molecular species adsorbed on the nanosheet. In the particular case of CO, the adsorption energy is 0.1 eV, which is 4 times the energy corresponding to room temperature.
Anonymous said…
Thanks for your reply Luis, the orders of magnitude involved are clearer now.
Comments
I'm not that familiar with the details of theoretical calculations like the ones you presented, but wanted to ask if temperature is involved in the simulations. Could it be used to modulate and reduce the adsorption of CO?