Charge transport, interfacial interactions and synergistic mechanisms in BiNbO4/MWO4 (M = Zn and Cd) heterostructures for hydrogen production: insights from a DFT+U study

2017 ◽  
Vol 19 (41) ◽  
pp. 28401-28413 ◽  
Author(s):  
Francis Opoku ◽  
Krishna Kuben Govender ◽  
Cornelia Gertina Catharina Elizabeth van Sittert ◽  
Penny Poomani Govender
Keyword(s):  
Hydrogen Production ◽  
Charge Transport ◽  
Energy Barrier ◽  
Electron Affinities ◽  
Interfacial Interactions ◽  
Small Energy ◽  
Ionisation Energy

Low ionisation energy and electron affinities for BiNbO4/MWO4(010) heterostructures make them ideal for H2 production due to their small energy barrier.

scholarly journals Theoretical research on excited-state intramolecular proton coupled charge transfer modulated by molecular structure

RSC Advances ◽  
2018 ◽  
Vol 8 (52) ◽  
pp. 29662-29669
Author(s):  
Dapeng Yang ◽  
Guang Yang ◽  
Min Jia ◽  
Xiaoyan Song ◽  
Qiaoli Zhang ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Excited State ◽  
Charge Transfer ◽  
Energy Barrier ◽  
Theoretical Research ◽  
Small Energy

Charge transfer from O1 to O2 of 3HFN results in proton H1 transfer from O1 to O2 in S1 state, while small energy barrier facilitates proton H1 transfer from O1 to N1 in S1 state of diCN-HBO, which results in charge transfer from O1 to di-cyano.

scholarly journals Spectra and Charge Transport of Polar Molecular Photoactive Layers Used for Solar Cells

2015 ◽  
Vol 2015 ◽  
pp. 1-10 ◽  
Author(s):  
Yuanzuo Li ◽  
Dawei Qi ◽  
Chaofan Sun ◽  
Meiyu Zhao
Keyword(s):  
Electric Field ◽  
Charge Transport ◽  
Absorption Spectra ◽  
Energy Levels ◽  
Band Gaps ◽  
Side Chain ◽  
Electron Affinities ◽  
Lumo Energy ◽  
Homo And Lumo ◽  
Homo And Lumo Energy

The ground state structures, HOMO and LUMO energy levels, band gapsΔH-L, ionization potentials (IP), and electron affinities (EA) of three types of copolymer P1 and its derivatives P2, P3, and PBDT-BTA were investigated by using density functional theory (DFT) with B3LYP and 6-31G (d) basis set. On the base of optimized structures of ground states, their absorption spectra were obtained by using TD-DFT//Cam-B3LYP/6-31 G (d). Research shows that with the increasing conjugated units, HOMO energy levels increased, LUMO energy levels decreased, and band gaps decreased gradually. Moreover, their ionization potentials decreased and electron affinities increased along with the increase of conjugated chains, and absorption spectra red-shifted. In addition, the side chain has a significant effect on the properties of ground and excited states. In order to investigate the influence of conjugated units and side chain on the charge transport, their hole and electron reorganization energies were calculated, and the results indicated that Pb have a good hole transport capability. Considering the practical application, the HOMO and LUMO energy levels, band gaps, and absorption spectra under external electric field were studied, and the results proved that the external electric field has an effect on the optical and electronic properties.

Novel joint catalytic properties of Fe and N co-doped graphene for CO oxidation

2020 ◽  
Vol 22 (48) ◽  
pp. 28376-28382
Author(s):  
Hongbo Wang ◽  
Jinxiang Liu ◽  
Jinghua Guo ◽  
Xuedong Ou ◽  
Xike Wang ◽  
...  
Keyword(s):  
Co Oxidation ◽  
Energy Barrier ◽  
Catalytic Properties ◽  
Small Energy ◽  
Doped Graphene ◽  
Co Doped

CO oxidation can occur cyclically with a small energy barrier.

Tuning Band Alignments and Charge-Transport Properties through MoSe2 Bridging between MoS2 and Cadmium Sulfide for Enhanced Hydrogen Production

2018 ◽  
Vol 10 (31) ◽  
pp. 26153-26161 ◽  
Author(s):  
D. Praveen Kumar ◽  
Eun Hwa Kim ◽  
Hanbit Park ◽  
So Yeon Chun ◽  
Madhusudana Gopannagari ◽  
...  
Keyword(s):  
Hydrogen Production ◽  
Charge Transport ◽  
Cadmium Sulfide ◽  
Transport Properties ◽  
Band Alignments

Adsorption of the Au Atom on Si(001) Surface

2007 ◽  
Vol 336-338 ◽  
pp. 2521-2523 ◽  
Author(s):  
Wei Wei Ju ◽  
Tong Wei Li
Keyword(s):  
High Temperature ◽  
Low Temperature ◽  
Adsorption Energy ◽  
First Principles ◽  
Local Density Approximation ◽  
Energy Barrier ◽  
Local Density ◽  
Density Approximation ◽  
Si Substrate ◽  
Small Energy

The adsorption of Au on clean Si(001) surface is investigated by the local density approximation using first-principles pseudopotentials. We found that the adsorption energy of Au on ideal Si(001)-(1×1) surface is lower than that on reconstructed Si(001)-(2×1) surface, suggesting that adsorbed Au atoms chemically react with the surface Si atoms and break Si-Si dimer bonds of the substrate. Furthermore, the intermixing of Au and Si is also considered and the calculation suggests that intermixing will not take place at low temperature. But due to the small energy barrier for Au atoms to diffuse into Si substrate, we can conclude that the Au-Si alloy is easily formed at relatively high temperature. This result should be one of the reasons of the lack of consensus on the issue of intermixing of Au and Si.

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