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Realistic Modeling of the Electrocatalytic Process at Complex Solid-Liquid Interface
Advanced Science ( IF 14.3 ) Pub Date : 2023-09-25 , DOI: 10.1002/advs.202303677
Hongyan Zhao 1 , Xinmao Lv 1 , Yang-Gang Wang 1
Advanced Science ( IF 14.3 ) Pub Date : 2023-09-25 , DOI: 10.1002/advs.202303677
Hongyan Zhao 1 , Xinmao Lv 1 , Yang-Gang Wang 1
Affiliation
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The rational design of electrocatalysis has emerged as one of the most thriving means for mitigating energy and environmental crises. The key to this effort is the understanding of the complex electrochemical interface, wherein the electrode potential as well as various internal factors such as H-bond network, adsorbate coverage, and dynamic behavior of the interface collectively contribute to the electrocatalytic activity and selectivity. In this context, the authors have reviewed recent theoretical advances, and especially, the contributions to modeling the realistic electrocatalytic processes at complex electrochemical interfaces, and illustrated the challenges and fundamental problems in this field. Specifically, the significance of the inclusion of explicit solvation and electrode potential as well as the strategies toward the design of highly efficient electrocatalysts are discussed. The structure-activity relationships and their dynamic responses to the environment and catalytic functionality under working conditions are illustrated to be crucial factors for understanding the complexed interface and the electrocatalytic activities. It is hoped that this review can help spark new research passion and ultimately bring a step closer to a realistic and systematic modeling method for electrocatalysis.
中文翻译：
复杂固液界面电催化过程的真实建模
电催化的合理设计已成为缓解能源和环境危机最有效的手段之一。这项工作的关键是理解复杂的电化学界面，其中电极电势以及各种内部因素（例如氢键网络、吸附物覆盖度和界面的动态行为）共同影响电催化活性和选择性。在此背景下，作者回顾了最新的理论进展，特别是对复杂电化学界面的实际电催化过程建模的贡献，并说明了该领域的挑战和基本问题。具体来说，讨论了包含显式溶剂化和电极电位的重要性以及设计高效电催化剂的策略。结构-活性关系及其对环境和工作条件下催化功能的动态响应被证明是理解复杂界面和电催化活性的关键因素。希望这篇综述能够帮助激发新的研究热情，并最终向现实且系统的电催化建模方法迈进一步。
更新日期：2023-09-25
中文翻译：
复杂固液界面电催化过程的真实建模
电催化的合理设计已成为缓解能源和环境危机最有效的手段之一。这项工作的关键是理解复杂的电化学界面，其中电极电势以及各种内部因素（例如氢键网络、吸附物覆盖度和界面的动态行为）共同影响电催化活性和选择性。在此背景下，作者回顾了最新的理论进展，特别是对复杂电化学界面的实际电催化过程建模的贡献，并说明了该领域的挑战和基本问题。具体来说，讨论了包含显式溶剂化和电极电位的重要性以及设计高效电催化剂的策略。结构-活性关系及其对环境和工作条件下催化功能的动态响应被证明是理解复杂界面和电催化活性的关键因素。希望这篇综述能够帮助激发新的研究热情，并最终向现实且系统的电催化建模方法迈进一步。
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