Scholarlink

<p>In the present work, we have investigated V<sub>2</sub>C MXene, belonging to the M<sub>2</sub>X family of the MXenes, which has a higher specific surface area when compared to the Ti<sub>2</sub>C MXene. We employed density functional theory (DFT) to investigate the structural and electronic properties of V<sub>2</sub>CT<sub>2</sub> (T= -O, -Cl, -F, -S, and -OH), followed by a detailed investigation of CO<sub>2</sub> molecule activation studies. Pristine V<sub>2</sub>C and OH-terminated V<sub>2</sub>C showed high adsorption energies of -2.0 and − 3.0&#xa0;eV, respectively, and Bader charge transfer of −1.69 and − 1.81 e<sup>−</sup>, respectively. Our calculations indicate that V<sub>2</sub>C MXene activates the CO<sub>2</sub> molecule through chemisorption, resulting in a strong interaction. The OH-terminated V<sub>2</sub>C MXene not only activates the CO<sub>2</sub> but simultaneously converts it into *COOH, a crucial intermediate in CO<sub>2</sub>RR. Our findings indicate that functionalization plays a significant role in enhancing the properties of MXenes. Overall, our study presents an insight into MXenes as a promising material for CO<sub>2</sub> capture and conversion and related electrochemical applications.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Surface chemistry–driven CO2 activation and conversion on V2C MXenes

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2025年11月3日

查看全文
  • Annu Kajal,
  • Kamal Kumar,
  • Archana Singh Kharb,
  • Abhishek K Mishra

摘要

In the present work, we have investigated V2C MXene, belonging to the M2X family of the MXenes, which has a higher specific surface area when compared to the Ti2C MXene. We employed density functional theory (DFT) to investigate the structural and electronic properties of V2CT2 (T= -O, -Cl, -F, -S, and -OH), followed by a detailed investigation of CO2 molecule activation studies. Pristine V2C and OH-terminated V2C showed high adsorption energies of -2.0 and − 3.0 eV, respectively, and Bader charge transfer of −1.69 and − 1.81 e−, respectively. Our calculations indicate that V2C MXene activates the CO2 molecule through chemisorption, resulting in a strong interaction. The OH-terminated V2C MXene not only activates the CO2 but simultaneously converts it into *COOH, a crucial intermediate in CO2RR. Our findings indicate that functionalization plays a significant role in enhancing the properties of MXenes. Overall, our study presents an insight into MXenes as a promising material for CO2 capture and conversion and related electrochemical applications.