The Ability of CO2 Capture on Transition Metal‐modified 1T′‐MoS2 Monolayers Controlled by an Electric Field

Abstract

AbstractHerein, we evaluate the CO2 capture ability on the transition metal‐modified 1T′‐MoS2 monolayers (TM@1T′‐MoS2, TM represents a transition metal atom from 3d to 4d except Y, Tc and Cd) under different external electric fields via first‐principles calculations. As the screened results revealed that Mo@1T′‐MoS2, Cu@1T′‐MoS2 and Sc@1T′‐MoS2 monolayers possess higher sensitivity for electric field than pristine 1T′‐MoS2 monolayer. Among the above candidates, Mo@1T′‐MoS2 and Cu@1T′‐MoS2 monolayers only require the electric field strength of 0.002 a.u. to reversibly capture CO2 and can absorb up to four CO2 molecules with the electric field of 0.004 a.u. Furthermore, Mo@1T′‐MoS2 can selectively capture CO2 molecule from the mixture of CH4 and CO2. Our findings not only provide useful insights that the synergistic effect of electric field and transition metal doping is beneficial for CO2 capture and separation, but also guide the application of 1T′‐MoS2 in the field of gas capture.