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
Aluminum and Nitrogen Codoped Graphene: Highly Active and Durable Electrocatalyst for Oxygen Reduction Reaction
Yong Qin,Hong-Hui Wu,Lei Zhang,Xiao Zhou,Yunfei Bu,Wei Zhang,Chu Fuqiang,Yutong Li,Yong Kong,Qiaobao Zhang,Dong Ding,Yongxin Tao,Yongxin Li,Meilin Liu,Xiao Cheng Zeng +14 more
TL;DR: In this paper, the main-group-metal Al and N codoped graphene (ANG) is successfully fabricated via thermal annealing treatment of N-doped graphene with aluminum tri-(8-hydroxyquinoline).
Journal ArticleDOI
Geometric structures, electronic characteristics, stabilities, catalytic activities, and descriptors of graphene-based single-atom catalysts
Weijie Yang,Shaopeng Xu,Kai Ma,Chongchong Wu,Ian D. Gates,Xunlei Ding,Weihua Meng,Zhengyang Gao +7 more
TL;DR: In this paper, an analysis of the geometric structures, electronic characteristics, stabilities, catalytic activities, and descriptors of 132 graphene-based single-atom catalysts (M/GS) obtained from density functional theory calculations is presented.
Journal ArticleDOI
Single Ir atom anchored in pyrrolic-N4 doped graphene as a promising bifunctional electrocatalyst for the ORR/OER: a computational study
TL;DR: In this article , the potential of pyrrolic-N doped graphene (pyrroly-N4-G) supported various transition metal atoms (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Mo, Ru, Pd, W, Os, Ir, and Pt) as a bifunctional electrocatalyst for oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) was explored by means of comprehensive density functional theory computations.
Journal ArticleDOI
Single Ir atom anchored in pyrrolic-N4 doped graphene as a promising bifunctional electrocatalyst for the ORR/OER: a computational study
Xinyi Li,Joseph Ganem,Stanislaw Gozdz-Roszkowski,Zhanhua Su,Zhifeng Zhao,Qinghai Cai,Yafei Li,Jingxiang Zhao +7 more
TL;DR: In this paper, the potential of pyrrolic-N doped graphene (pyrroly-N4-G) supported various transition metal atoms (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Mo, Ru, Pd, W, Os, Ir, and Pt) as bifunctional catalysts for oxygen reduction reaction (ORR) and oxygen evolution reaction (OER).
Journal ArticleDOI
Impact of Active Site Density on Oxygen Reduction Reactions Using Monodispersed Fe-N-C Single-Atom Catalysts.
TL;DR: The results cast new insight on the rational design of high density single-atom catalysts and may create an alternative route to manipulate their catalytic activities, due to charge transfer between reactive species and graphene support.
References
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Journal ArticleDOI
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