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Tuning Charge Distribution of FeN4 via External N for Enhanced Oxygen Reduction Reaction

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This article is published in ACS Catalysis.The article was published on 2021-05-21. It has received 84 citations till now. The article focuses on the topics: Catalysis & Charge density.

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Citations
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Insights into the activity of single-atom Fe-N-C catalysts for oxygen reduction reaction

TL;DR: In this paper , the authors provided a model to understand the ORR activity of Fe-N4 site from the spatial structure and energy level of the frontier orbitals by density functional theory calculations.
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Identification of the Highly Active Co–N4 Coordination Motif for Selective Oxygen Reduction to Hydrogen Peroxide

TL;DR: In this paper , the pyrrole-type CoN4 (Co-N SACDp) is mainly responsible for the 2e-ORR, while pyridine-type coN4 catalyzes the 4e- ORR.
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Novel Nonradical Oxidation of Sulfonamide Antibiotics with Co(II)-Doped g-C3N4-Activated Peracetic Acid: Role of High-Valent Cobalt-Oxo Species.

TL;DR: In this article, the Co atom fixated into the nitrogen pots of g-C3N4 serves as the main active site, enabling dissociation of the adsorbed PAA and conversion of the coordinated Co(II) to Co(IV) via a unique two-electron transfer mechanism.
Journal ArticleDOI

Vertical Cu Nanoneedle Arrays Enhance the Local Electric Field Promoting C2 Hydrocarbons in the CO2 Electroreduction.

TL;DR: In this article, a strong local electric field is obtained by regulating the arrangement of Cu nanoneedle arrays (CuNNAs), which leads to the accumulation of K+ ions, which benefit both *CO adsorption and C-C coupling.
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Tailoring the Electronic Structure of an Atomically Dispersed Zinc Electrocatalyst: Coordination Environment Regulation for High Selectivity Oxygen Reduction.

TL;DR: In this paper, a flexible alteration of ORR pathways on atomically dispersed Zn sites towards high selectivity can be achieved by tailoring the coordination environment of the catalytic centers.
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.
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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.
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Semiempirical GGA-type density functional constructed with a long-range dispersion correction.

TL;DR: A new density functional of the generalized gradient approximation (GGA) type for general chemistry applications termed B97‐D is proposed, based on Becke's power‐series ansatz from 1997, and is explicitly parameterized by including damped atom‐pairwise dispersion corrections of the form C6 · R−6.
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Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium.

TL;DR: The simulation allows us to study in detail the changes in the structure-property relationship through the metal-semiconductor transition, and a detailed analysis of the local structural properties and their changes induced by an annealing process is reported.
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Nitrogen-doped carbon nanotube arrays with high electrocatalytic activity for oxygen reduction.

TL;DR: It is reported that vertically aligned nitrogen-containing carbon nanotubes (VA-NCNTs) can act as a metal-free electrode with a much better electrocatalytic activity, long-term operation stability, and tolerance to crossover effect than platinum for oxygen reduction in alkaline fuel cells.
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