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Ti₃C₂T_x as a Sensor for SF₆/N₂ Nitrogen-Containing Fault Decomposition Characteristic Products: A Theoretical Study.

ABSTRACT: The SF₆/N₂ gas mixture is an alternative gas to SF₆. SF₆/N₂ will decompose and generate nitrogenous characteristic gases, such as NO, NO₂, N₂O, and NF₃, when exposed to long-term partial discharge. The adsorption models of Ti₃C₂T_x (T=O, F, OH) and NO, NO₂, N₂O, NF₃ were constructed, and the most stable adsorption structure was selected in this paper. The electron density and density of states of the adsorption system were further analyzed to study the adsorption behavior, and the sensing performance was evaluated in the end. The results are as follows: four gases could be spontaneously adsorbed on Ti₃C₂T_x, and strong adsorption occurred when surface terminal groups were OH, forming hydrogen or chemical bonds with significant charge transfer. Results show that Ti₃C₂(OH)₂ had a stronger sensing ability than Ti₃C₂F₂ and Ti₃C₂O₂. The conductivity of the Ti₃C₂T_x with different terminal groups was improved after the adsorption of NO and NO₂, showing Ti₃C₂T_x had a good sensing ability for NO and NO₂. It was difficult for the four gases to desorb from the Ti₃C₂(OH)₂ surface, but the adsorption on the Ti₃C₂F₂, Ti₃C₂O₂ surface had a short recovery time at room temperature.

SUBMITTER: Zeng F

PROVIDER: S-EPMC9268492 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Project description:Because of the high specific surface area, excellent electronic conductivity, facile Li diffusion, and rich functional groups, Ti2C-based MXenes have been widely used to improve the electrochemical property of lithium-sulfur batteries. The complex surface functionalization (such as -OH, -S, -F, and -O) of MXenes boosts the performance but also causes controversies about the favorable functionalized surface in the electrochemical reaction during the charge and discharge process. In the present work, a theoretical study based on density functional theory has been carried out to clarify the favorable functionalized surface by comparing pristine Ti2C and -OH-, -S-, -F-, and -O-functionalized Ti2C surfaces from the aspects of adsorption ability, electronic conductivity, and kinetic conversion ability. It is found that compared with severe polysulfide deformation on pristine Ti2C and Ti2C(OH)2 surfaces, Ti2CO2, Ti2CS2, and Ti2CF2 have effective polysulfide adsorption. Ti2CO2 has the largest surface adsorption energy, followed by Ti2CS2, and Ti2CF2 is the weakest. Meanwhile, the narrow-band gap semiconductor property of Ti2CO2 during adsorption indicates worse electronic conductivity than metallic Ti2CS2 and Ti2CF2. In addition, for the kinetic conversion ability, the Ti2CS2 surface has the fastest polysulfide conversion and Li diffusion, followed by Ti2CF2, and Ti2CO2 represents the slowest conversion and diffusion. Accordingly, because of the medium binding energy, good electronic conductivity, and fast polysulfide conversion and Li diffusion, Ti2CS2 is revealed to be the favorable functionalized surface. More importantly, the origin for the Ti2CS2 surface with medium adsorption ability represents the fastest polysulfide conversion, and Li diffusion is further clarified. The great affinity of the Ti2CS2 surface to the product Li2S leads to facile polysulfide conversion. The uniform charge distribution on the Ti2CS2 surface contributes to the fast Li diffusion.

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Ti₃C₂T_x as a Sensor for SF₆/N₂ Nitrogen-Containing Fault Decomposition Characteristic Products: A Theoretical Study.

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Ti₃C₂T_x as a Sensor for SF₆/N₂ Nitrogen-Containing Fault Decomposition Characteristic Products: A Theoretical Study.