Density‐Functional Theory Studies on Photocatalysis and Photoelectrocatalysis: Challenges and Opportunities

光催化 密度泛函理论 生化工程 计算机科学 环境友好型 透视图(图形) 纳米技术 工艺工程 材料科学 化学 计算化学 工程类 人工智能 生物化学 催化作用 生物 生态学
作者
Chun‐Han Lin,Jyoti Rohilla,Hsuan‐Hung Kuo,Chun‐Yi Chen,Tso‐Fu Mark Chang,Masato Sone,Pravin P. Ingole,Yu‐Chieh Lo,Yung‐Jung Hsu
出处
期刊:Solar RRL [Wiley]
卷期号:8 (10) 被引量:15
标识
DOI:10.1002/solr.202300948
摘要

Density‐functional theory (DFT) is pivotal in the advancement of photocatalysis and photoelectrocatalysis. Its capability to explore electronic structures of materials contributes significantly to clarifying the mechanisms of photocatalytic (PC) and photoelectrocatalytic (PEC) processes. DFT calculations enable a deeper understanding of how these processes work at a molecular level, which is essential for designing versatile photocatalysts and photoelectrodes and optimizing reaction pathways. In this perspective, key PC and PEC applications, such as H 2 production, CO 2 reduction, dye degradation, and N 2 reduction, where DFT is instrumental in optimizing materials designs and reaction pathways, are highlighted. Exploration on the synergy between experimental research and DFT calculations is highlighted, which is crucial for the development of efficient and environmentally friendly energy solutions. The discussion further extends to challenges and future directions, emphasizing the need for incorporating factors, including discrepancy in scale, light illumination, electrolyte presence, and applied bias, into DFT calculations, to achieve a more comprehensive understanding of PC and PEC systems. In this perspective, it is aimed to provide a holistic view of the current state and potential advancements in photocatalyst and photoelectrode modeling, thereby guiding future research toward more effective and sustainable energy and chemical production processes in PC and PEC systems.
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