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.