Wei Zhang¹, Zhijun Wu¹, Yin-xiao Sheng¹, Fu-li Sun¹, Wen-xian Chen¹, Gui-lin Zhuang^2,1*

1 H-PSI Computational Chemistry Lab, Institute of Industrial Catalysis, State Key Laboratory Breeding Base of Green-Chemical Synthesis Technology, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310032, P.R. China.

2 Key Laboratory of Functional Molecular Solids Ministry of Education, College of Chemistry and Materials Science, Anhui Normal University, Wuhu 241002, Anhui, P.R. China.

* Corresponding authors emails: glzhuang@zjut.edu.cn

DOI10.24435/materialscloud:kj-td [version v1]

Publication date: Jul 23, 2024

How to cite this record

Wei Zhang, Zhijun Wu, Yin-xiao Sheng, Fu-li Sun, Wen-xian Chen, Gui-lin Zhuang, Scaling relations and dynamical predictiveness of electric dipole strength on 2e- ORR catalytic property, Materials Cloud Archive 2024.110 (2024), https://doi.org/10.24435/materialscloud:kj-td

Description

Efficient O₂ reduction to H₂O₂, vital for energy conversion and environmental cleanup, relies on precise control of heterogeneous catalysts interacting with reaction species. Through high-throughput density functional theory calculations, consisting of 369 single atom catalysts, we identified the polarized descriptor (electric dipole strength) on two-dimensional carbon materials, revealing insights into the catalytic effect of support polarization. Surprisingly, this descriptor exhibits advanced scaling relationships towards H₂O₂ synthesis, incorporating factors such as active metals, coordination environments, and surface curvatures, highlighting its widespread significance. Furthermore, it demonstrates reliable predictability for O₂ adsorption in dynamic water environments, with optimal reactivity observed within the range of -1.40 to -1.00 e·Å, as confirmed by dynamic and static simulations of the 2e- pathway of O₂ reduction. In essence, these findings offer valuable insights for the rational design of electrocatalysts tailored for selective O₂ reduction.

Materials Cloud sections using this data

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File name	Size	Description
Computational-Structures.zip MD5md5:d3c8c1236d4e14abf733c51518e281f8	22.5 MiB	This file contains CONTCAR files from VASP calculations. For a more detailed introduction, please refer to README.txt.
README.txt MD5md5:313732ad3f23d2beddeacfee276c2b94	4.0 KiB	README file containing the content of all other files.

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Keywords

Support polarization Density functional theory calculations Oxygen reduction reaction Electric dipole strength