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电化学CO₂降解为甲醇超过Ni@Ti₃CN MXene:一个第一原则的DFT研究

Karthiga Manivannan¹, Senthilkumar Lakshmipathi¹

¹Department of Physics, Bharathiar University, Coimbatore 641 046, Tamil Nadu, India. lsenthilkumar@buc.edu.in.

Physical chemistry chemical physics : PCCP

|December 1, 2025

概括

装饰的Ti3CN (Ni@Ti3CN) 显示了电化学二氧化碳 (CO2) 降解为甲醇 (CH3OH) 的高效率. 这项研究强调了Ni@Ti3CN作为CO2转换应用的有希望的催化剂.

科学领域:

材料科学材料科学材料科学
电化学电化学电化学
计算化学计算化学

背景情况:

电化学二氧化碳 (CO2) 减排为将CO2转化为甲醇 (CH3OH) 等有价值的化学物质提供了一个可持续的途径.
开发高效和稳定的催化剂对于推进二氧化碳减排技术至关重要.

研究的目的:

为了研究装饰的Ti3CN (Ni@Ti3CN) 的催化活性,用于电化学CO2降解为CH3OH.
使用隐式溶解模型了解溶剂对CH3OH生产的影响.

主要方法:

密度函数理论 (DFT) 的计算与计算电极 (CHE) 模型相结合.
在300 K的初始分子动力学 (AIMD) 模拟以评估热稳定性.
隐式溶解模型模拟溶剂效应.

主要成果:

尼@Ti3CN在300K的温度下显示出热稳定性.
二氧化碳激活发生在侧向方向,吸附能量为-0.12 eV.
速度决定步骤 (RDS) 是*CO形成 (ΔG = 0.59 eV),限制电位 (UL) 为-0.59 V,低超电位为0.61 V.
在CH3OH生产中达到大约99.9%的高法拉第效率.

结论:

@Ti3CN是电化学二氧化碳减排的非常有前途的催化剂.
基于碳化物的MXenes对未来的二氧化碳减排应用具有重大潜力.

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