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
Atomically Dispersed Mn within Carbon Frameworks as High-Performance Oxygen Reduction Electrocatalysts for Zinc–Air Battery
TL;DR: In this article, a Mn-SA electrocatalyst consisted of atomically dispersed pyridini, which was used for the ORR under alkaline conditions, and was shown to be active for the oxygen reduction reaction (ORR).
Journal ArticleDOI
Rational Prediction of Single Metal Atom Supported on Two-Dimensional Metal Diborides for Electrocatalytic N2 Reduction Reaction with Integrated Descriptor.
TL;DR: The electrocatalytic performance of various single-atom doped on two dimensional metal diborides with B vacancy for N2 reduction to ammonia is calculated and predicted, and it is found that Ti@VB2 is the most active catalyst for NRR, and the limiting potential of Ti @VB2 for N RR is -0.61 V.
Journal ArticleDOI
Oxygen defect-stabilized heterogeneous single atom catalysts: preparation, properties and catalytic application
Lei Zhang,Lei Zhang,Xiufei Zhao,Xiufei Zhao,Zhengqiu Yuan,Zhengqiu Yuan,Ming Wu,Ming Wu,Hu Zhou,Hu Zhou +9 more
TL;DR: In this article, the authors highlight significant progress made in oxygen defect-stabilized single atomic catalysts with special focus on the effects of the electronic structure of oxygen defects on the stabilization of metal species, and discuss the recent applications of as-prepared SACs with emphasis on the crucial role of strong interactions between single metal atoms and oxygen defects in the improvement of activity in heterogeneous catalysis.
Journal ArticleDOI
Bifunctional atomic iron-based catalyst for oxygen electrode reactions
TL;DR: In this paper, an atomic transition metal catalysts for oxygen electrode reactions is presented, with high half-wave potential of 0.90 V vs. RHE for the oxygen reduction reaction in 0.605 V.
Journal ArticleDOI
Targeted design of advanced electrocatalysts by machine learning
Redouane Taouil,F. A. CASSIANO +1 more
TL;DR: In this article , the authors provide an overview of the application of machine learning in electrocatalyst design, including the prediction of structure, thermodynamic properties and kinetic barriers, and discuss the potential of explicit solvent model combined with machine learning molecular dynamics in this field.
References
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Journal ArticleDOI
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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.