An active MoS2 with Pt-doping and sulfur vacancy for strengthen CO2 adsorption and fast Capture: A DFT approach

• 1. S vacancies as electrons transfer media breaks electrons transfer barriers between surface and CO 2 molecules. • 2. The enriched delocalized electrons and Pt atoms around S vacancies increase the number of active sites of CO 2 . • 3. The adsorption energy of CO 2 molecules in MoS 2 _1V S _1Pt Mo is -0.44 eV, which is 1.83 times higher than pristine MoS 2 . • 4. MoS 2 _1V S _1Pt Mo can synergistically enhance the electron transport efficiency, exhibiting the effect of 1+1>2. In this paper, MoS 2 _1V S _1Pt Mo was constructed to synergically enhance carbon dioxide adsorption on MoS 2 . DFT calculations show that MoS 2 _1V S _1Pt Mo can effectively break the transport barrier between MoS 2 surface and CO 2 molecules. S vacancies and Pt atoms act as electron transport bridges and simultaneously transport electrons to CO 2 molecules. In MoS 2 _1V S _1Pt Mo , S vacancies and Pt atoms transfer 0.06 e to CO 2 molecules, respectively, which transfer more electrons than MoS 2 _1V S and MoS 2 _1Pt Mo . It indicates that MoS 2 _1V S _1Pt Mo can synergistically enhance the electron transport efficiency, exhibiting the effect of 1+1>2. Meanwhile, the adsorption energy of CO 2 molecules in MoS 2 _1V S _1Pt Mo is −0.44 eV, which is higher than MoS 2 _1V S and MoS 2 _1Pt Mo , and its adsorption energy is 1.83 times higher than pristine MoS 2 . This indicates that sulfur vacancies and Pt doping can significantly enhance the CO 2 adsorption performance, which provides a reliable idea for enhancing the carbon capture performance of Mo-based material systems.