Elucidating the electronic structures of β-Ag2MoO4 and Ag2O nanocrystals via theoretical and experimental approaches towards electrochemical water splitting and CO2 reduction

2021 ◽  
Vol 23 (15) ◽  
pp. 9539-9552
Author(s):  
Afsaneh Zareie-Darmian ◽  
Hossein Farsi ◽  
Alireza Farrokhi ◽  
Reza Sarhaddi ◽  
Zhihai Li
Keyword(s):  
Experimental Study ◽  
Electronic Structure ◽  
Electrochemical Properties ◽  
Water Splitting ◽  
Electronic Structures ◽  
Co2 Reduction ◽  
Experimental Approaches ◽  
Electrochemical Water Splitting

In this paper, we demonstrate a combined theoretical and experimental study on the electronic structure, and the optical and electrochemical properties of β-Ag2MoO4 and Ag2O as significant Ag-containing compounds.

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.

Tuning the electronic structure of NiCoVOx nanosheets through S doping for enhanced oxygen evolution

Nanoscale ◽  
2021 ◽  
Author(s):  
Haibin Ma ◽  
ChangNing SUN ◽  
Zhili Wang ◽  
Qing Jiang
Keyword(s):  
Electronic Structure ◽  
Water Splitting ◽  
Oxygen Evolution ◽  
Oxygen Evolution Reaction ◽  
Low Cost ◽  
Ni Foam ◽  
Electrochemical Water Splitting

It is of great importance to develop efficient and low-cost oxygen evolution reaction (OER) electrocatalysts for electrochemical water splitting. Herein, S doped NiCoVOx nanosheets grown on Ni-Foam (S-NiCoVOx/NF) with modified...

scholarly journals First Principle Calculation of Electronic, Optical Properties and Photocatalytic Potential of CuO Surfaces

2016 ◽  
Vol 1 ◽  
Author(s):  
Faozan Ahmad
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Band Gap ◽  
Water Splitting ◽  
Co2 Reduction ◽  
Band Edge ◽  
Semiconductor Surface ◽  
First Principle Calculation ◽  
Stable Surface ◽  
Input Parameters

<p class="TTPKeywords">We have performed DFT calculations of electronic structure, optical properties and photocatalytic potential of the low-index surfaces of CuO. Photocatalytic reaction on the surface of semiconductor requires the appropriate band edge of the semiconductor surface to drive redox reactions. The calculation begins with the electronic structure of bulk system; it aims to determine realistic input parameters and band gap prediction. CuO is an antiferromagnetic material with strong electronic correlations, so that we have applied DFT + U calculation with spin polarized approach, beside it, we also have used GW approximation to get band gap correction. Based on the input parameters obtained, then we calculate surface energy, work function and band edge of the surfaces based on a framework developed by Bendavid et al (J. Phys. Chem. B, 117, 15750-15760) and then they are aligned with redox potential needed for water splitting and CO<sub>2</sub> reduction. Based on the calculations result can be concluded that not all of low-index CuO have appropriate band edge to push reaction of water splitting and CO2 reduction, only the surface CuO(111) and CuO(011) which meets the required band edge. Fortunately, based on the formation energy, CuO(111) and CuO(011) is the most stable surface. The last we calculate electronic structure and optical properties (dielectric function) of low-index surface of CuO, in order to determine the surface state of the most stable surface of CuO.</p>

Achieving electronic structure reconfiguration in metallic carbides for robust electrochemical water splitting

2020 ◽  
Vol 8 (5) ◽  
pp. 2453-2462 ◽  
Author(s):  
Lulu Qiao ◽  
Anquan Zhu ◽  
Weixuan Zeng ◽  
Rui Dong ◽  
Pengfei Tan ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Water Splitting ◽  
Active Sites ◽  
Metallic Copper ◽  
Structure Modification ◽  
Dual Source ◽  
Electrochemical Water Splitting

The electronic structure modification of metallic carbide is achieved by introducing dual-source transition metallic copper and cobalt atoms, thus contributing abundant active sites to afford decent water splitting performances.

scholarly journals First Principle Calculation of Electronic, Optical Properties and Photocatalytic Potential of CuO Surfaces

2016 ◽  
Vol 1 (1) ◽  
Author(s):  
Faozan Ahmad
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Band Gap ◽  
Water Splitting ◽  
Co2 Reduction ◽  
Band Edge ◽  
Semiconductor Surface ◽  
First Principle Calculation ◽  
Stable Surface ◽  
Input Parameters

<p class="TTPKeywords">We have performed DFT calculations of electronic structure, optical properties and photocatalytic potential of the low-index surfaces of CuO. Photocatalytic reaction on the surface of semiconductor requires the appropriate band edge of the semiconductor surface to drive redox reactions. The calculation begins with the electronic structure of bulk system; it aims to determine realistic input parameters and band gap prediction. CuO is an antiferromagnetic material with strong electronic correlations, so that we have applied DFT + U calculation with spin polarized approach, beside it, we also have used GW approximation to get band gap correction. Based on the input parameters obtained, then we calculate surface energy, work function and band edge of the surfaces based on a framework developed by Bendavid et al (J. Phys. Chem. B, 117, 15750-15760) and then they are aligned with redox potential needed for water splitting and CO<sub>2</sub> reduction. Based on the calculations result can be concluded that not all of low-index CuO have appropriate band edge to push reaction of water splitting and CO2 reduction, only the surface CuO(111) and CuO(011) which meets the required band edge. Fortunately, based on the formation energy, CuO(111) and CuO(011) is the most stable surface. The last we calculate electronic structure and optical properties (dielectric function) of low-index surface of CuO, in order to determine the surface state of the most stable surface of CuO.</p>

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