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<p>CO₂ capture and storage technology relies on the study and screening of 2D M<sub>2</sub>N-MXene materials with excellent structural and electronic properties. In this work, the adsorption properties of <i>d</i><sup><i>4</i></sup> and <i>d</i><sup><i>5</i></sup> 2D M<sub>2</sub>N-MXene (M = Sc, Ti, V, Ni, Cu, Zn, Y, Zr, Nb, Mo, Ru, Rh, Pd, Ag, Cd) on CO<sub>2</sub> molecules were explored based on first principles. The results of cohesion energy and fractional density of states show that the 15 M<sub>2</sub>Ns possess excellent stability and electrical properties. In addition, side-on oriented CO<sub>2</sub> molecules can obtain greater adsorption energy on most M<sub>2</sub>Ns compared to end-on oriented CO<sub>2</sub> molecules, and in general, the adsorption of CO<sub>2</sub> is dependent on its d-band electronic interactions with M atoms. The adsorption energies, structural features and electronic properties of the adsorption systems indicate that Sc<sub>2</sub>N and Y<sub>2</sub>N have a strong binding capacity with CO<sub>2</sub> and a stable structural basis, and thus are expected to be highly efficient CO<sub>2</sub> capture materials. The study and screening of M<sub>2</sub>N-MXene in this work provides a theoretical reference for solving the problem of excessive atmospheric CO<sub>2</sub> and is expected to contribute to the goal of global carbon neutrality.</p> Graphical abstract <p></p>

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First-principles computational screening of CO2 gas adsorption by two-dimensional transition metals M2N-MXene

  • 期刊论文

  • 发表日期：

    2025年3月5日

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  • Jia Yang,
  • Liang Sun,
  • Zhi He,
  • Wenzhen Xu,
  • Jianhong Peng

摘要

CO₂ capture and storage technology relies on the study and screening of 2D M2N-MXene materials with excellent structural and electronic properties. In this work, the adsorption properties of d4 and d5 2D M2N-MXene (M = Sc, Ti, V, Ni, Cu, Zn, Y, Zr, Nb, Mo, Ru, Rh, Pd, Ag, Cd) on CO2 molecules were explored based on first principles. The results of cohesion energy and fractional density of states show that the 15 M2Ns possess excellent stability and electrical properties. In addition, side-on oriented CO2 molecules can obtain greater adsorption energy on most M2Ns compared to end-on oriented CO2 molecules, and in general, the adsorption of CO2 is dependent on its d-band electronic interactions with M atoms. The adsorption energies, structural features and electronic properties of the adsorption systems indicate that Sc2N and Y2N have a strong binding capacity with CO2 and a stable structural basis, and thus are expected to be highly efficient CO2 capture materials. The study and screening of M2N-MXene in this work provides a theoretical reference for solving the problem of excessive atmospheric CO2 and is expected to contribute to the goal of global carbon neutrality.

Graphical abstract