Novel nickel–cobalt phosphite with face-sharing octahedra derived electrocatalyst for efficient water splitting

2019 ◽  
Vol 6 (8) ◽  
pp. 2014-2023 ◽  
Author(s):  
Jian Wu ◽  
Lingling Lin ◽  
Francois J. Morvan ◽  
Juan Du ◽  
Weibin Fan
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Dft Calculations ◽  
Water Splitting ◽  
Exchange Effect ◽  
Structural Motifs ◽  
Nickel Cobalt ◽  
Local Electronic Structure

Nickel–cobalt phosphite (CoNiPO) including local structural motifs with face-sharing octahedra shows excellent OER activity. The derivatized electrocatalyst (NiP2@CoNiPO) exhibits high HER activity. DFT calculations indicated the super-exchange effect in CoNiPO can adjust local electronic structure and improve their catalytic activity.

A novel ligand with –NH2 and –COOH-decorated Co/Fe-based oxide for an efficient overall water splitting: dual modulation roles of active sites and local electronic structure

2020 ◽  
Vol 10 (18) ◽  
pp. 6266-6273
Author(s):  
Yalan Zhang ◽  
Zebin Yu ◽  
Ronghua Jiang ◽  
Jung Huang ◽  
Yanping Hou ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Water Splitting ◽  
Energy Demand ◽  
Active Sites ◽  
Electrode Materials ◽  
Global Energy ◽  
Overall Water Splitting ◽  
Local Electronic Structure ◽  
Electrochemical Water Splitting

Excellent electrochemical water splitting with remarkable durability can provide a solution to satisfy the increasing global energy demand in which the electrode materials play an important role.

scholarly journals Surface defects and their impact on the electronic structure of Mo-doped CaO films: an STM and DFT study

2014 ◽  
Vol 16 (25) ◽  
pp. 12764-12772 ◽  
Author(s):  
Yi Cui ◽  
Xiang Shao ◽  
Stefano Prada ◽  
Livia Giordano ◽  
Gianfranco Pacchioni ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Dft Calculations ◽  
Scanning Tunneling Microscopy ◽  
Surface Defects ◽  
Dft Study ◽  
Scanning Tunneling ◽  
Tunneling Microscopy ◽  
Local Electronic Structure

Scanning tunneling microscopy and DFT calculations are used to probe the local electronic structure of a Mo-doped CaO film.

Chemical etching manipulated local electronic structure upheaval of graphdiyne for efficient hydrogen evolution

2D Materials ◽  
2021 ◽  
Author(s):  
Kaikai Ma ◽  
Yunqi Zhao ◽  
Qingliang Liao ◽  
Zhaozhao Xiong ◽  
Xinting Li ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Hydrogen Evolution ◽  
Chemical Etching ◽  
Active Sites ◽  
Theoretical Calculations ◽  
Great Expectation ◽  
Local Electronic Structure ◽  
A Current ◽  
Carbon Based

Abstract Graphdiyne (GDY), featured with unique sp2, sp-hybridized form and inherent inhomogeneous electron distribution, retains great expectation to be developed into highly efficient electrocatalysts for hydrogen evolution reaction (HER). However, the state-of-the-art GDY-based electrocatalysts still suffer from weak catalytic activity and sluggish reaction kinetics originating from the severe scarcity of in-plane active sites and insufficient electrical conductivity. Targeted at this bottleneck issue, electronic structure regulation, recognized as an extremely precise technical route, is promising to improve HER performances of carbon-based electrocatalysts. Herein, a facile controllable chemical etching strategy is well leveraged to introduce sp2-hybridized carbon-oxygen bonds (Csp2-O) into GDY for precise manipulation both of its electronic and spatial structures. Experimental results and theoretical calculations coherently manifest that Csp2-O introduction into GDY can not only induce its electronic structure upheaval to strengthen surface electron transport capability, but also trigger intensive carbon-oxygen p-p orbital hybridization to enhance the catalytic activity of acetylenic bond sites. As a result, the optimal GDY sample after etching delivers excellent HER performance with an overpotential of only 101 mV at a current density of 10 mA cm-2 and a low Tafel slope of 54 mV dec-1, which surpasses most of reported metal-free based electrocatalysts. This work provides a universal route for precise modulation of inherent electronic structure in GDY, and can be further extended to boost the overall performances of other carbon-based catalysts

Local Electronic Structure in γ-LiAlO2 Studied by Single-Crystal 27Al NMR and DFT Calculations

2016 ◽  
Vol 120 (40) ◽  
pp. 7839-7846 ◽  
Author(s):  
Thomas Bräuniger ◽  
Burkhard Groh ◽  
Igor L. Moudrakovski ◽  
Sylvio Indris
Keyword(s):  
Electronic Structure ◽  
Dft Calculations ◽  
Single Crystal ◽  
27Al Nmr ◽  
Local Electronic Structure

EELS Measurement of the Local Electronic Structure of Copper Atoms Segregated to Aluminum Grain Boundaries

1996 ◽  
Vol 54 ◽  
pp. 342-343
Author(s):  
S.J. Splinter ◽  
J. Bruley ◽  
P.E. Batson ◽  
D.A. Smith ◽  
R. Rosenberg
Keyword(s):  
Electronic Structure ◽  
Grain Boundaries ◽  
Boundary Segregation ◽  
Thin Layers ◽  
Nominal Composition ◽  
Spatially Resolved ◽  
Service Lifetime ◽  
Heat Treated ◽  
Probe Size ◽  
Local Electronic Structure

It has long been known that the addition of Cu to Al interconnects improves the resistance to electromigration failure. It is generally accepted that this improvement is the result of Cu segregation to Al grain boundaries. The exact mechanism by which segregated Cu increases service lifetime is not understood, although it has been suggested that the formation of thin layers of θ-CuA12 (or some metastable substoichiometric precursor, θ’ or θ”) at the boundaries may be necessary. This paper reports measurements of the local electronic structure of Cu atoms segregated to Al grain boundaries using spatially resolved EELS in a UHV STEM. It is shown that segregated Cu exists in a chemical environment similar to that of Cu atoms in bulk θ-phase precipitates.Films of 100 nm thickness and nominal composition Al-2.5wt%Cu were deposited by sputtering from alloy targets onto NaCl substrates. The samples were solution heat treated at 748K for 30 min and aged at 523K for 4 h to promote equilibrium grain boundary segregation. EELS measurements were made using a Gatan 666 PEELS spectrometer interfaced to a VG HB501 STEM operating at 100 keV. The probe size was estimated to be 1 nm FWHM. Grain boundaries with the narrowest projected width were chosen for analysis. EDX measurements of Cu segregation were made using a VG HB603 STEM.

DFT calculations of electronic structure evaluation and intermolecular interactions of p53-derived peptides with cytotoxic effect on breast cancer

2021 ◽  
Vol 140 (8) ◽  
Author(s):  
Carolina Barrientos-Salcedo ◽  
Maricarmen Lara-Rodríguez ◽  
Linda Campos-Fernández ◽  
Martha Legorreta-Herrera ◽  
Isabel Soto-Cruz ◽  
...  
Keyword(s):  
Breast Cancer ◽  
Electronic Structure ◽  
Dft Calculations ◽  
Intermolecular Interactions ◽  
Cytotoxic Effect ◽  
Structure Evaluation
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