Realistic Modeling of the Electrocatalytic Process at Complex Solid-Liquid Interface

Zhao, Hongyan1,2; Lv, Xinmao1,2; Wang, Yang-Gang1,2

2023-09-01

10.1002/advs.202303677

ADVANCED SCIENCE   Impact Factor & Quartile

2198-3844

["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.","Advances, challenges, and perspectives in modeling the realistic electrocatalytic processes at complex solid-liquid interfaces have been extensively reviewed and discussed. The significance of the inclusion of explicit solvation and electrode potential as well as the strategies toward the design of highly efficient electrocatalysts are crucial for rational design of electrocatalysts.image"]

Electrocatalysis interfacial engineering solid-liquid interface theoretical modeling

SCI

English

First ; Corresponding

This work was financially supported by National Key Ramp;amp;D Program of China (No. 2022YFA1503102), NSFC (Nos. 22022504) of China, Science, Technology and Innovation Commission of Shenzhen Municipality (No. JCYJ20220818100410023; JCYJ20210324103608023),[2022YFA1503102] ; National Key Ramp;amp;D Program of China[22022504] ; NSFC["JCYJ20220818100410023","JCYJ20210324103608023"] ; Science, Technology and Innovation Commission of Shenzhen Municipality[2019QN01L353] ; Guangdong "Pearl River" Talent Plan[2020B121201002]

Chemistry ; Science & Technology - Other Topics ; Materials Science

Chemistry, Multidisciplinary ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary

WOS:001070110700001

WILEY

Web of Science

1.Southern Univ Sci & Technol, Dept Chem, Shenzhen 518055, Guangdong, Peoples R China
2.Southern Univ Sci & Technol, Guangdong Prov Key Lab Catalysis, Shenzhen 518055, Guangdong, Peoples R China

Zhao, Hongyan,Lv, Xinmao,Wang, Yang-Gang. Realistic Modeling of the Electrocatalytic Process at Complex Solid-Liquid Interface[J]. ADVANCED SCIENCE,2023.

Zhao, Hongyan,Lv, Xinmao,&Wang, Yang-Gang.(2023).Realistic Modeling of the Electrocatalytic Process at Complex Solid-Liquid Interface.ADVANCED SCIENCE.

Zhao, Hongyan,et al."Realistic Modeling of the Electrocatalytic Process at Complex Solid-Liquid Interface".ADVANCED SCIENCE (2023).