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 CO 2 gas adsorption capacity of MoS 2 sheets via doping with iron, cobalt, and nickel. We show that substitutional dopants act as active sites for CO 2 adsorption. The adsorption performance is determined to be dependent on the type of dopant species as well as its concentration. Nickel-doped MoS 2 is found to be the best adsorbent for carbon capture with a relatively high gas adsorption capacity compared to pure MoS 2 and iron- and cobalt-doped MoS 2 . Specifically, Brunauer-Emmett-Teller (BET) measurements show that 8 atom % Ni-MoS 2 has the highest surface area (51 m 2 /g), indicating the highest CO 2 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 CO 2 adsorption ability of MoS 2 . Our results provide a key strategy to the characteristic tendencies for designing highly active and optimized MoS 2 -based adsorbent materials utilizing the least volume of catalysts for CO 2 capture and conversion.