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
Nickel single atom overcoordinated active sites to accelerate the electrochemical reaction kinetics for Li-S cathode
Juan Zhu,Xinyue Wang,Tian Ke,Mingji Jia,Biyu Jin,Yuanyuan Li,Qi-wen Yang,Lanhui Ren,Yongyuan Ren,Dang-guo Cheng,Jian Hao Lu,Xiang Gao,Qinggang He,Yang Hou,Xiaoli Zhan,Qinghua Zhang +15 more
TL;DR: Li et al. as discussed by the authors proposed a 2D structure with single-atom overcoordinated active sites to facilitate the fast kinetic conversion of dissolute lithium polysulfide (LiPSs) for Li-S cathode.
Journal ArticleDOI
Fully‐Conjugated Covalent Organic Frameworks with Two Metal Sites for Oxygen Electrocatalysis and Zn–Air Battery
TL;DR: In this paper , a fully-conjugated M-COF with two types of metal sites is proposed and achieved by solvothermal method in the presence of carbon nanotube (CNT), which exhibits excellent oxygen reduction reaction (ORR) activity (E1/2 = 0.84 V vs RHE, n = 3.86), superior to most COFs-based catalysts.
Journal ArticleDOI
Enhancing Oxygen Electroreduction Activity of Single-Site Fe–N–C Catalysts by a Metal Support
Zhen Jiang,Vitaly Alexandrov +1 more
TL;DR: The development of cost-effective and highly active platinum group metal-free (PGM-free) electrocatalysts for the oxygen reduction reaction (ORR) has recently attracted a great deal of attention as mentioned in this paper.
Journal ArticleDOI
High-Throughput Screening of Electrocatalysts for Nitrogen Reduction Reactions Accelerated by Interpretable Intrinsic Descriptor.
TL;DR: In this article , a simple and interpretable descriptor directly related to activity is proposed, which can be not only easily obtained from the atomic databases, but also experimentally verified by X-ray absorption spectroscopy.
Journal ArticleDOI
Atomic Cu‐N‐P‐C Active Complex with Integrated Oxidation and Chlorination for Improved Ethylene Oxychlorination
TL;DR: The concept of fine constructing with another heteroatom is anticipated to provide with inspiration for rational catalyst design and expand the applications of carbon-based SACs in heterogeneous catalysis as mentioned in this paper .
References
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Journal ArticleDOI
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Journal ArticleDOI
From ultrasoft pseudopotentials to the projector augmented-wave method
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.