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空位缺陷对MXenes电化学降解反应性能的影响

Hardik L Kagdada¹, Ankit Jain¹

¹Mechanical Engineering Department, IIT Bombay, Mumbai, 400076, India.

Chemphyschem : a European journal of chemical physics and physical chemistry

|February 18, 2024

概括

我们探索了MXenes的电化学降解反应 (eNRR). 只有W2NF2表现出较低的氨结合和过强,这使得它成为有效固化的有前途的催化剂.

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
计算化学的计算化学

背景情况:

电化学降解反应 (eNRR) 为氨合成提供了一种可持续的替代哈伯-博什工艺.
作为一类二维材料的MXenes,由于其可调节性质,显示出电催化剂的潜力.

研究的目的:

通过密度函数理论 (DFT) 来研究 eNRR 的空缺缺陷MXenes.
为了识别MXene材料的低超电位和高选择性,用于生产氨.

主要方法:

使用密度函数理论 (DFT) 的计算.
研究了具有F,N和O功能化的Mo2C,W2C,Mo2N和W2NMXenes.
分析了ENRR的远端和替代关联途径.

主要成果:

大多数MXene表面都倾向于NNRR而不是进化,但遭受了强大的氨结合.
W2NF2表现出较低的氨溶解能,较低的ENRR过电,以及高的选择性.
W2NF2的性能超过了原始的W2N3和其他功能化的MXenes.

结论:

W2NF2被确定为一种非常有前途的MXene催化剂,用于高效的电化学降低.
这些发现为设计先进的MXene电催化剂提供了洞察力,以实现可持续的氨合成.

关键词:

功能层缺陷功能层缺陷麦克辛斯 (Mxenes) 是一种物质.减少的反应反应.催化反应的反应途径计算式的电极是可以计算的.

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