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<p>Plumbene, the lead (Pb) counterpart of graphene, has recently had a major impact by broadening the exclusive roster of two-dimensional (2D) materials. Here, we report the CO<sub>2</sub> gas sensing performances of pristine, vacancy (Pb-vac), lithium (Li)-doped (Pb<sub>− Li</sub>), Li-decorated pristine (Pb<sub>+ Li</sub>), and Li-decorated vacancy (Pb<sub>+ vac+Li</sub>) plumbene sheets, as calculated using density functional theory (DFT). Our study reveals that the CO<sub>2</sub> interaction with pristine and Pb<sub>− vac</sub> sheets falls in the category of weak physisorption with an interaction energy (E<sub>int</sub>) of -16.4 and − 15.4&#xa0;kJ/mol, respectively. While the E<sub>int</sub> of CO<sub>2</sub> at Pb<sub>− Li</sub>, Pb<sub>+ Li</sub> and Pb<sub>− vac+Li</sub> sheets are − 27.8, -34.5 and − 32.5&#xa0;kJ/mol, respectively. The sensing performance is studied through work function, recovery time, electrical conductivity, and sensitivity parameters. All these parameters suggest that Pb<sub>− Li</sub> is the most favorable plumbene sheet for CO<sub>2</sub> gas sensing application due to a suitable work function shift (0.062&#xa0;eV), a conductivity drop (46.1%), and good recovery time (6.90 × 10<sup>− 8</sup> sec).</p>

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Vacancy engineering and lithium functionalization of plumbene for CO2 sensing

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年5月25日

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  • Kamal Kumar,
  • Archana Singh Kharb,
  • Jost Adam,
  • Abhishek K. Mishra

摘要

Plumbene, the lead (Pb) counterpart of graphene, has recently had a major impact by broadening the exclusive roster of two-dimensional (2D) materials. Here, we report the CO2 gas sensing performances of pristine, vacancy (Pb-vac), lithium (Li)-doped (Pb− Li), Li-decorated pristine (Pb+ Li), and Li-decorated vacancy (Pb+ vac+Li) plumbene sheets, as calculated using density functional theory (DFT). Our study reveals that the CO2 interaction with pristine and Pb− vac sheets falls in the category of weak physisorption with an interaction energy (Eint) of -16.4 and − 15.4 kJ/mol, respectively. While the Eint of CO2 at Pb− Li, Pb+ Li and Pb− vac+Li sheets are − 27.8, -34.5 and − 32.5 kJ/mol, respectively. The sensing performance is studied through work function, recovery time, electrical conductivity, and sensitivity parameters. All these parameters suggest that Pb− Li is the most favorable plumbene sheet for CO2 gas sensing application due to a suitable work function shift (0.062 eV), a conductivity drop (46.1%), and good recovery time (6.90 × 10− 8 sec).