We predict the CO₂ gas molecule absorption and sensing performance of transitional MN₄ (M = Sc, Ti, V, Cr, Mn, Co, Ni, Cu, and Zn) doped graphene by a systematic first-principles investigation based on density functional theory. Our results demonstrate that graphene doped with different transition metals, MN₄, produce similar adsorption behaviors and electronic structures of carbon dioxide. We discovered that the TiN₄ doped 4 × 4 graphene sheet (CO₂/TiN₄ G) is the most suitable candidate for carbon dioxide gas sensors. CO₂/TiN₄ G shows the strongest adsorption capability and the highest charge transfer between the TiN₄ doped graphene sheet and carbon dioxide molecules for all the calculated systems. We conclude that TiN₄ G can be designed for efficient CO₂ gas sensors.

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掺杂MN4的石墨烯上二氧化碳吸附的第一性原理研究

通过基于密度泛函的系统第一性原理研究，我们预测了过渡型MN ₄（M = Sc，Ti，V，Cr，Mn，Co，Ni，Cu和Zn）掺杂的石墨烯对CO ₂气体分子的吸收和传感性能理论。我们的结果表明，掺杂有不同过渡金属MN _4的石墨烯会产生相似的二氧化碳吸附行为和电子结构。我们发现，掺杂TiN _4的4×4石墨烯片（CO ₂ / TiN ₄ G）是最适合用于二氧化碳气体传感器的候选材料。CO ₂ / TiN ₄ G显示出最强的吸附能力，并且TiN ₄之间的电荷转移最高掺杂的石墨烯片和所有计算系统的二氧化碳分子。我们得出结论，TiN ₄ G可以设计用于高效的CO ₂气体传感器。