The Ability of CO₂ Capture on Transition Metal-modified 1T'-MoS₂ Monolayers Controlled by an Electric Field

Herein, 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.