首页|An active MoS2 with Pt-doping and sulfur vacancy for strengthen CO2 adsorption and fast Capture: A DFT approach
An active MoS2 with Pt-doping and sulfur vacancy for strengthen CO2 adsorption and fast Capture: A DFT approach
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NSTL
Elsevier
In this paper, MoS2_1V(S)_1Pt(Mo) was constructed to synergically enhance carbon dioxide adsorption on MoS2. DFT calculations show that MoS2_1V(S)_1Pt(Mo) 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_1V(S)_1Pt(Mo), S vacancies and Pt atoms transfer 0.06 e to CO2 molecules, respectively, which transfer more electrons than MoS2_1V(S) and MoS2_1Pt(Mo). It indicates that MoS2_1V(S)_1Pt(Mo) can synergistically enhance the electron transport efficiency, exhibiting the effect of 1 + 1 > 2. Meanwhile, the adsorption energy of CO2 molecules in MoS2_1V(S)_1Pt(Mo) is 0.44 eV, which is higher than MoS2_1V(S) and MoS2_1Pt(Mo), 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.
Density functional theory (DFT)Sulfur VacancyPt-dopingCO2 adsorptionCarbon captureMONOLAYER
Du, Yue、Zhao, Shaofen、Tang, Haodong、Ni, Zheming、Xia, Shengjie
NSTL
Elsevier
