Journal ArticleDOI
One-Pot Synthesis of Framework Porphyrin Materials and Their Applications in Bifunctional Oxygen Electrocatalysis
TLDR
In this article, a direct synthesis methodology is proposed as a guidance for the bulk synthesis of organic framework materials for energy electrocatalysis, and a free-standing POF film, hybrid of POF and nanocarbon, and cobalt-coordinated POF is presented.Abstract:
Organic framework materials constructed by covalently linking organic building blocks into framework structures are highly regarded as paragons to precisely control the material structure at the atomic level. Herein, a direct synthesis methodology is proposed as a guidance for the bulk synthesis of organic framework materials. Framework porphyrin (POF) materials are one-pot synthesized to demonstrate the advances of the direct synthesis methodology. The as-synthesized POF materials are intrinsically 2D and exhibit impressive versatility in composition, structure, morphology, and function, delivering a free-standing POF film, hybrids of POF and nanocarbon, and cobalt-coordinated POF. When applied as electrocatalysts for oxygen reduction reaction and oxygen evolution reaction, the cobaltcoordinated POF exhibits excellent bifunctional electrocatalytic performances comparable with noble-metal-based electrocatalysts. The direct synthesis methodology and resultant POF materials demonstrate the ability of controlling materials at the atomic level for energy electrocatalysis.read more
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Journal ArticleDOI
Intrinsic Electrocatalytic Activity Regulation of M-N-C Single-Atom Catalysts for the Oxygen Reduction Reaction.
TL;DR: In this review, regulation strategies of promoting the intrinsic electrocatalytic ORR activity of M-N-C SACs are summarized by modulating the center metal atoms, the coordinated atom, the environmental atoms, and the guest groups, respectively.
Journal ArticleDOI
Covalent organic frameworks (COFs) for electrochemical applications
TL;DR: In this paper, the design principles and strategies for the synthesis of COF with a special focus on their potential for electrochemical applications are discussed, which can alleviate the most challenging drawback of COFs for these applications.
Journal ArticleDOI
Recent advances of noble-metal-free bifunctional oxygen reduction and evolution electrocatalysts
TL;DR: In this article, the design principles to obtain high-performance noble-metal-free bifunctional oxygen electrocatalysts by emphasizing strategies of both intrinsic activity regulation and active site integration are systematically addressed.
Journal ArticleDOI
Porphyrin-based frameworks for oxygen electrocatalysis and catalytic reduction of carbon dioxide
TL;DR: Porphyrin-based frameworks, as specific kinds of metal-organic frameworks (MOFs) and covalent organic frameworks (COFs), have been widely used in energy-related conversion processes, including the oxygen reduction reaction (ORR), oxygen evolution reaction (OER), and also in energy related storage technologies such as rechargeable Zn-air batteries as discussed by the authors.
Journal ArticleDOI
Cactus-like NiCo2S4@NiFe LDH hollow spheres as an effective oxygen bifunctional electrocatalyst in alkaline solution
Xueting Feng,Xueting Feng,Qingze Jiao,Wenxing Chen,Yanliu Dang,Zheng Dai,Steven L. Suib,Jiatao Zhang,Yun Zhao,Hansheng Li,Caihong Feng +10 more
TL;DR: In this paper, a cactus-like NiCo2S4@NiFe LDH hollow sphere was constructed by one-dimensional NiFeLDH nanowires and two-dimensional (2D) NiFe LDh nanosheets on the NiCo 2S4 hollow spheres by a facile hydrothermal method.
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
Journal ArticleDOI
Projector augmented-wave method
TL;DR: An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way and can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function.
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.