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在单壁碳纳米管中建模电化学空位再生

Jana Jelušić^1,2, Jan Paul Menzel^1,2, Quentin C Bertrand¹

¹Department of Chemistry, Yale University, New Haven, Connecticut 06520, United States.

The journal of physical chemistry letters

|July 24, 2024

概括

单壁碳纳米管 (SWCNTs) 的缺陷可以催化反应. 电化学潜力通过通过质子合电子转移 (PCET) 将缺陷转化为活性碳素物种来再生这些催化位点.

科学领域:

材料科学材料科学材料科学
计算化学计算化学
电化学电化学电化学

背景情况:

单壁碳纳米管 (SWCNT) 中的合成诱导的缺陷对于催化是至关重要的.
催化中间体和活性物种再生机制的确切性质仍然不太清楚.

研究的目的:

为了研究尾式SWCNT中空缺缺陷的反应性和电化学再生.
用计算方法阐明活跃物种再生的机制.

主要方法:

采用混合量子力学/分子力学 (QM/MM) 方法.
利用密度函数理论 (DFT) 和经典的力场模拟.
分析了质子合电子转移 (PCET) 过程.

主要成果:

一个SWCNT空缺缺陷的水解形成了一个基和相邻的C-H键.
-0.740V的电化学电位触发了PCET,将转化为基组.
在-1.08V下进一步降低会诱导另一种PCET,产生能够进行进一步反应的碳基物种.

结论:

该研究揭示了催化SWCNT缺陷的电化学再生的详细机制.
碳基物种的形成是空位持续催化活动的关键.
邻近的原子在稳定活性催化部位方面发挥着作用.

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