Design of two-dimensional porous covalent organic framework semiconductors for visible-light-driven overall water splitting: A theoretical perspective

IF 5.9 4区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR Chinese Journal of Structural Chemistry Pub Date : 2024-06-25 DOI:10.1016/j.cjsc.2024.100375

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Abstract

Utilizing sunlight to split water into H₂ and O₂ is a highly promising approach in renewable energy production approaches. Recently, significant efforts have been devoted to developing innovative photocatalysts for splitting water. Metal-free two-dimensional (2D) covalent organic frameworks (COFs) are emerging as ideal catalytic platforms for this purpose. However, the rational design of these materials requires appropriate band alignment and active sites capable of catalyzing both hydrogen and oxygen evolution reactions (OERs), which depends on the judicious selection of molecular precursors. To address these requirements, first-principles calculations have proven to be an efficient method for designing and screening potential photocatalysts. Here, we provide a concise overview of recent advancements in the development of 2D COFs photocatalysts for overall water splitting (OWS), examining it from a theoretical perspective. This includes outlining the design principles, exploring the data-driven discovery of potential candidates using a COFs database, and applying machine learning (ML) techniques to predict the electronic structure of COFs based on the molecular orbitals of their precursors. Furthermore, we discuss the accuracy of current computational methods and address future challenges and potential of 2D COFs in practical applications for OWS.

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设计用于可见光驱动整体水分离的二维多孔共价有机框架半导体：理论视角

利用太阳光将水分离成 H2 和 O2 是一种极具前景的可再生能源生产方法。最近，人们致力于开发创新的光催化剂来分离水。无金属二维（2D）共价有机框架（COFs）正在成为实现这一目的的理想催化平台。然而，这些材料的合理设计需要适当的能带排列和能够同时催化氢和氧进化反应（OER）的活性位点，这取决于对分子前体的明智选择。为了满足这些要求，第一原理计算已被证明是设计和筛选潜在光催化剂的有效方法。在此，我们简要概述了用于整体水分离（OWS）的二维 COFs 光催化剂开发的最新进展，并从理论角度对其进行了研究。这包括概述设计原则、探索使用 COFs 数据库以数据驱动发现潜在候选物质，以及应用机器学习 (ML) 技术根据 COFs 前体的分子轨道预测其电子结构。此外，我们还讨论了当前计算方法的准确性，并探讨了二维 COFs 在 OWS 实际应用中的未来挑战和潜力。保留所有权利。

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来源期刊

Chinese Journal of Structural Chemistry 化学-晶体学

CiteScore

4.70

自引率

22.70%

发文量

5334

审稿时长

13 days

期刊介绍： Chinese Journal of Structural Chemistry “JIEGOU HUAXUE ”, an academic journal consisting of reviews, articles, communications and notes, provides a forum for the reporting and discussion of current novel research achievements in the fields of structural chemistry, crystallography, spectroscopy, quantum chemistry, pharmaceutical chemistry, biochemistry, material science, etc. Structural Chemistry has been indexed by SCI, CA, and some other prestigious publications.