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
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Journal ArticleDOI
Machine Learning for Electrocatalyst and Photocatalyst Design and Discovery.
TL;DR: A comprehensive review of machine learning techniques used in electrocatalysis and photocatalysis research is provided in this article , where the most commonly used machine learning methods summarized, and the quality and utility of electro/photocatalyst models evaluated.
Journal ArticleDOI
M-N-C-based single-atom catalysts for H2, O2 & CO2 electrocatalysis: activity descriptors, active sites identification, challenges and prospects
Anuj Kumar,Anuj Kumar,Vinod Kumar Vashistha,Dipak Kumar Das,Shumaila Ibraheem,Ghulam Yasin,Ghulam Yasin,Rashid Iqbal,Tuan Anh Nguyen,Ram K. Gupta,Md. Rasidul Islam +10 more
TL;DR: In this paper, the authors have highlighted theories and hypothesis related to activity descriptors for metal-nitrogen-carbon (M-N-C)-based single-atom catalysts, recent advancements on electrocatalytic reactions involving H2, O2, & CO2 molecules using M-NC-based SACs, and the techniques like in situ/operando XAS, SEM/TEM, FT-IR, and operando time-of-flight MS for characterization of M-nodes.
Journal ArticleDOI
Single-Atom Catalysts: Advances and Challenges in Metal-Support Interactions for Enhanced Electrocatalysis
TL;DR: In this paper, the metal-support interaction (MSI) in single-atom catalysts (SACs) is discussed and the challenges hindering the rational design of supported SACs with strong MSIs, which are currently still far from being completely understood and overcome.
Journal ArticleDOI
Single-atom catalysts for CO oxidation, CO2 reduction, and O2 electrochemistry
TL;DR: In this article, the unique features and advanced synthesis strategies of single-atom catalysts from a viewpoint of fundamental synthesis design are first highlighted to guide future strategy design for controllable SAC synthesis.
Journal ArticleDOI
Design of high-performance MoS2 edge supported single-metal atom bifunctional catalysts for overall water splitting via a simple equation.
TL;DR: 28 single transition-metal SACs supported on MoS2 edges as bifunctional electrocatalysts for overall water splitting have been screened by using density functional theory (DFT) calculations and it is expected that the results can offer a theoretical basis for simplifying and steering the design of efficient Electrocatalytic materials.
References
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Journal ArticleDOI
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Georg Kresse,Daniel P. Joubert +1 more
TL;DR: In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.
Journal ArticleDOI
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: A detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set is presented in this article. But this is not a comparison of our algorithm with the one presented in this paper.
Journal ArticleDOI
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
Sergei L. Dudarev,Gianluigi A. Botton,Sergey Y. Savrasov,Colin J. Humphreys,Adrian P. Sutton +4 more
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.