Journal ArticleDOI
A universal principle for a rational design of single-atom electrocatalysts
Haoxiang Xu,Daojian Cheng,Dapeng Cao,Xiao Cheng Zeng,Xiao Cheng Zeng +4 more
- Vol. 1, Iss: 5, pp 339-348
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TLDR
In this article, a universal design principle was proposed to evaluate the catalytic activity of single-atom catalysts for electrochemical reactions, which is a key to future renewable energy technology.Abstract:
Developing highly active single-atom catalysts for electrochemical reactions is a key to future renewable energy technology. Here we present a universal design principle to evaluate the activity of graphene-based single-atom catalysts towards the oxygen reduction, oxygen evolution and hydrogen evolution reactions. Our results indicate that the catalytic activity of single-atom catalysts is highly correlated with the local environment of the metal centre, namely its coordination number and electronegativity and the electronegativity of the nearest neighbour atoms, validated by available experimental data. More importantly, we reveal that this design principle can be extended to metal–macrocycle complexes. The principle not only offers a strategy to design highly active nonprecious metal single-atom catalysts with specific active centres, for example, Fe-pyridine/pyrrole-N4 for the oxygen reduction reaction; Co-pyrrole-N4 for the oxygen evolution reaction; and Mn-pyrrole-N4 for the hydrogen evolution reaction to replace precious Pt/Ir/Ru-based catalysts, but also suggests that macrocyclic metal complexes could be used as an alternative to graphene-based single-atom catalysts.read more
Citations
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Journal ArticleDOI
Anchoring Sites Engineering in Single-Atom Catalysts for Highly Efficient Electrochemical Energy Conversion Reactions.
Yufei Zhao,Wen-Jie Jiang,Jinqiang Zhang,Emma C. Lovell,Rose Amal,Zhao Jun Han,Zhao Jun Han,Xunyu Lu +7 more
TL;DR: In this article, a review of various anchoring sites in single-atom catalysts is presented, and their impacts on catalytic performance are elucidated for electrochemical reactions based on their distance from the metal center (first coordination shell and beyond).
Journal ArticleDOI
A rational synthesis of single-atom iron–nitrogen electrocatalysts for highly efficient oxygen reduction reaction
Juanjuan Huo,Li Lu,Ziyan Shen,Yan Liu,Jiaojiao Guo,Quanbing Liu,Yong Wang,Hao Liu,Hao Liu,Minghong Wu,Guoxiu Wang +10 more
TL;DR: In this paper, atomically-dispersed Fe sites anchored to a porous carbon (Fe-SA/PC) hybrid synthesized via a facile dual-confinement route are reported.
Journal ArticleDOI
Understanding electro-catalysis by using density functional theory
TL;DR: The advantages of DFT in atomic and electronic structures for understanding electro-catalysis and the design of catalysts fused with DFT calculations promises rapid advances in the coming years.
Journal ArticleDOI
Exposing highly active (100) facet on a SnS2/SnO2 electrocatalyst to boost efficient hydrogen evolution
Jing Wu,Rong Zhao,Hui Xiang,Chenfan Yang,Wenda Zhong,Chengzhi Zhang,Qin Zhang,Xuanke Li,Xuanke Li,Nianjun Yang +9 more
TL;DR: In this article, a tin disulfide/stannic oxide (SnS2/SnO2) heterostructure is designed and grown on the nickel foam, which introduces more active (100) facets or high density of active sites, accelerates the diffusion kinetic of electrons and ions, lowers the water dissociation energies, and optimizes adsorption energies of hydrogen atoms.
Journal ArticleDOI
Cobalt Single Atoms Embedded in Nitrogen-Doped Graphene for Selective Oxidation of Benzyl Alcohol by Activated Peroxymonosulfate.
Jiaquan Li,Shiyong Zhao,Lianji Zhang,San Ping Jiang,Shize Yang,Shaobin Wang,Hongqi Sun,Bernt Johannessen,Shaomin Liu,Shaomin Liu +9 more
TL;DR: In this article, a Co-based SAC on nitrogen-doped graphene (SACo@NG) with high Co content of 4.1 wt% is reported, which shows high efficiency with over 90% conversion and benzaldehyde selectivity within 180 min under mild conditions.
References
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Journal ArticleDOI
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Georg Kresse,Jürgen Furthmüller +1 more
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Journal ArticleDOI
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TL;DR: In this article, the authors improved the description of both electron energy loss spectra and parameters characterizing the structural stability of the material compared with local spin density functional theory by taking better account of electron correlations in the $3d$ shell of metal ions in nickel oxide.