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密度函数理论对氧化氧化氧化的氨氧化路径的研究

Brendan D Paget¹, Shayne J Johnston¹, Henry Lim¹

¹Electrochemical Technology Centre, Department of Chemistry, University of Guelph Guelph Ontario N1G 2W1 Canada leanne.chen@uoguelph.ca.

Nanoscale advances

|August 14, 2025

概括

氧化 (NiO) 作为直接氨燃料电池的催化剂具有前景,为氨氧化提供了替代反应途径. 这项研究探讨了NiO.

科学领域:

电化学电化学电化学
材料科学材料科学材料科学
计算化学计算化学

背景情况:

直接氨燃料电池 (DAFC) 通过氨氧化反应 (AOR) 将氨的化学能量转化为电力.
基于的阳极材料面临着局限性,推动了对氧化化合物等替代催化剂的研究.
之前的研究发现了氧化 (Ni(OH) 和氧化 (NiOOH) 的有前途的催化活性.

研究的目的:

使用计算方法研究氧化 (NiO) 对氨氧化反应的催化活性.
阐明反应机制,并确定NiO表面AOR的潜在速度决定性步骤.
为了比较NiO的催化行为与先前研究的Ni(OH) ₂和NiOOH材料.

主要方法:

密度函数理论 (DFT) 的计算被用来建模和分析氧化反应的NiO.
这项研究研究了AOR的各种机制性途径,考虑了表面晶格氧基的作用.
计算了基本步骤的能量障碍,特别是氨的初始deprotonation.

主要成果:

在NiO上所有研究的AOR机制的潜在决定性步骤是氨的初始deprotonation (*NH₃到 *NH₂),其能量需求为1.25 eV.
在NiO表面上的晶格氧气促进了与Ni(OH) ₂和NiOOH相比不同的机械路径.
具有驱动多个反应途径的能力,导致各种含产品,包括N₂,N₂,H₄,NO_{g),NO₂,NO₂,NO₃,NO₃和N₂.}

结论:

氧化 (NiO) 由于其在AOR中的催化活性,为直接氨燃料电池提供了可行的替代阳极材料.
的晶格氧气所提供的独特机械路径有助于其催化效率.
这项研究为开发基于NiO的催化剂提供了理论基础,用于高效的氨电氧化.

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