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

Abstract

In this paper, MoS2_1VS_1PtMo was constructed to synergically enhance carbon dioxide adsorption on MoS2. DFT calculations show that MoS2_1VS_1PtMo can effectively break the transport barrier between MoS2 surface and CO2 molecules. S vacancies and Pt atoms act as electron transport bridges and simultaneously transport electrons to CO2 molecules. In MoS2_1VS_1PtMo, S vacancies and Pt atoms transfer 0.06 e to CO2 molecules, respectively, which transfer more electrons than MoS2_1VS and MoS2_1PtMo. It indicates that MoS2_1VS_1PtMo can synergistically enhance the electron transport efficiency, exhibiting the effect of 1 + 1 > 2. Meanwhile, the adsorption energy of CO2 molecules in MoS2_1VS_1PtMo is − 0.44 eV, which is higher than MoS2_1VS and MoS2_1PtMo, and its adsorption energy is 1.83 times higher than pristine MoS2. This indicates that sulfur vacancies and Pt doping can significantly enhance the CO2 adsorption performance, which provides a reliable idea for enhancing the carbon capture performance of Mo-based material systems.