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January 1, 2026RSC AdvancesOpen Access

Engineering the electronic structure towards enhanced performances of CO ₂ adsorption and conversion of a Ti-doped MoS ₂ monolayer: a DFT study

Junbo Wang Qiankai Zhang Qi Tang Ying Lou Jierui Zhou Yang Wang K. Wu

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Key Points

The study aims to investigate how titanium doping modifies the electronic structure and enhances CO2 adsorption and conversion in MoS2 monolayers.
Utilized density functional theory (DFT) to analyze the electronic structure of titanium-doped MoS2 monolayers.
Examined the CO2-to-CO conversion process and its energy barriers.
Assessed the effects of varying titanium concentrations on performance.
Ti-doping significantly lowers the CO2-to-CO conversion barrier.
Enhanced CO2 adsorption properties were observed in Ti-doped MoS2 monolayers.
The modification of electronic structure contributes positively to overall conversion efficiency.

Implication

DFT study reveals that Ti doping in MoS2 monolayers reduces CO2 conversion barriers, suggesting improved performance.

Abstract

Surface Ti-doped MoS 2 achieves an ultra-low CO 2 -to-CO conversion barrier via electronic structure engineering.

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Cite This Study

Wang et al. (2026) studied this question.

synapsesocial.com/papers/698828770fc35cd7a884804a https://doi.org/10.1039/d5ra08046k

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