A DFT Study on Modified MoS2 for CO2 Gas Sensor

The capture of CO
2
is of paramount importance for mitigating the global climate change attributed to CO
2
emissions. Existing CO
2
capture and catalytic decomposition technologies are associated with elevated costs. In pursuit of more advanced materials, we have conducted a density functional theory investigation into CO
2
adsorption on pristine and modified MoS
2
surfaces. The outcomes reveal that Si-substituted doped MoS
2
exhibits the most favorable adsorption performance, with an adsorption energy of -2.40eV and a CO
2
electron loss of 0.01e. Intrinsic MoS
2
exhibits an adsorption energy of -2.08eV, resulting in a CO
2
electron gain of 0.02e. S-vacancy defective MoS
2
demonstrates an adsorption energy of -2.10eV, leading to a CO
2
electron gain of 0.03e. Computational results underscore the robust adsorption capability of Si-substituted doped MoS
2
, highlighting the viability of Si atom substitution as a means to enhance the adsorption properties of MoS
2
for CO
2
gas sensing and carbon capture applications.