Magnetically Doped Molybdenum Disulfide Layers for Enhanced Carbon Dioxide Capture

Carbon capture and storage (CCS) technologies have the potential for reducing greenhouse gas emissions and creating clean energy solutions. One of the major aspects of the CCS technology is designing energy-efficient adsorbent materials for carbon dioxide capture. In this research, using a combination of first-principles theory, synthesis, and property measurements, we explore the CO₂ gas adsorption capacity of MoS₂ sheets via doping with iron, cobalt, and nickel. We show that substitutional dopants act as active sites for CO₂ adsorption. The adsorption performance is determined to be dependent on the type of dopant species as well as its concentration. Nickel-doped MoS₂ is found to be the best adsorbent for carbon capture with a relatively high gas adsorption capacity compared to pure MoS₂ and iron- and cobalt-doped MoS₂. Specifically, Brunauer-Emmett-Teller (BET) measurements show that 8 atom % Ni-MoS₂ has the highest surface area (51 m²/g), indicating the highest CO₂ uptake relative to the other concentrations and other dopants. Furthermore, we report that doping could lead to different magnetic solutions with changing electronic structures where narrow band gaps and the semimetallic tendency of the substrate are observed and can have an influence on the CO₂ adsorption ability of MoS₂. Our results provide a key strategy to the characteristic tendencies for designing highly active and optimized MoS₂-based adsorbent materials utilizing the least volume of catalysts for CO₂ capture and conversion.