An efficient factor for fast screening of high-performance two-dimensional metal-organic frameworks towards catalyzing the oxygen evolution reaction.
An efficient factor for fast screening of high-performance two-dimensional metal-organic frameworks towards catalyzing the oxygen evolution reaction.
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DOI：
10.1039/d2sc00377e
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发表时间：
2022-04-13
期刊：
影响因子：
8.4
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中科院分区：
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--
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二维金属有机骨架（MOFs）具有丰富的活性位和高的比表面积，是催化析氧反应（OER）的理想材料。然而，如何从众多候选者中快速筛选出高活性的2D MOFs仍然是一个巨大的挑战。在此，基于对20种不同的过渡金属基MOFs的高通量密度泛函理论（DFT）计算，我们提出了一个在碱性条件下快速筛选用于OER的二维MOFs的因子（pH = 14.0），即当O-O键形成的吉布斯自由能变化（定义为Δ G1）位于Δ 1.15 eV处，将实现峰值OER性能。基于高通量计算结果，预测因子可以通过用相关的单点能量（SPE）和结合能依赖项的总和替换吉布斯自由能来进一步简化。在此基础上，我们成功地预测并获得了高性能的镍基2D MOFs。该因子为快速筛选OER的二维MOF候选材料提供了一种实用的方法，也为其他材料的研究提供了有意义的参考。二维金属有机骨架（MOFs）具有丰富的活性位和高的比表面积，是催化析氧反应（OER）的理想材料。
Two-dimensional (2D) metal–organic frameworks (MOFs) are promising materials for catalyzing the oxygen evolution reaction (OER) due to their abundant exposed active sites and high specific surface area. However, how to rapidly screen out highly-active 2D MOFs from numerous candidates is still a great challenge. Herein, based on the high-throughput density functional theory (DFT) calculations for 20 kinds of different transition metal-based MOFs, we propose a factor for fast screening of 2D MOFs for the OER under alkaline conditions (pH = 14.0), that is, when the Gibbs free energy change of the O–O bond formation (defined as ΔG1) is located at ∼1.15 eV, the peak OER performance would be achieved. Based on the high-throughput calculation results, the prediction factor can be further simplified by replacing the Gibbs free energy with the sum of the associated single point energy (SPE) and a binding energy-dependent term. Guided by this factor, we successfully predicted and then obtained the high-performance Ni-based 2D MOFs. This factor would be a practical approach for fast screening of 2D MOF candidates for the OER, and also provide a meaningful reference for the study of other materials. Two-dimensional (2D) metal–organic frameworks (MOFs) are promising materials for catalyzing the oxygen evolution reaction (OER) due to their abundant exposed active sites and high specific surface area.
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