Comparison studies of interfacial energetic and electronic properties of bimetallic AuCu/TiO2 hetero-structures from DFT calculations

2018 ◽  
Vol 5 (5) ◽  
pp. 1062-1075 ◽  
Author(s):  
Zong-You Jiang ◽  
Zong-Yan Zhao
Keyword(s):  
Electron Transfer ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Charge Separation ◽  
Metal Layer ◽  
Composite Photocatalyst ◽  
Co Catalyst

The modification in which an Au co-catalyst is replaced with a bimetallic AuCu co-catalyst to build a TiO2-based composite photocatalyst not only enhances the interaction of the metal layer with the TiO2 substrate, but also promotes electron transfer and charge separation across the interface.

scholarly journals Direct estimation of the transfer integral for photoinduced electron transfer from TD DFT calculations

2017 ◽  
Vol 19 (46) ◽  
pp. 31007-31010 ◽  
Author(s):  
Lluís Blancafort ◽  
Alexander A. Voityuk
Keyword(s):  
Electron Transfer ◽  
Dft Calculations ◽  
Charge Separation ◽  
Photoinduced Electron Transfer ◽  
Simple Approach ◽  
Electronic Coupling ◽  
Td Dft ◽  
Photoinduced Charge Separation ◽  
Transfer Integral ◽  
Photoinduced Charge

A simple approach to estimate the electronic coupling for photoinduced charge separation in materials and biomolecules is proposed.

scholarly journals Z-scheme CdS/BiVO4 Photocatalyst for Highly Efficient Photodegradation of Organic Pollutants and DFT Calculation

2021 ◽  
Author(s):  
Lianwei Shan ◽  
Mingqi Yuan ◽  
Chengguo Ma ◽  
Changhui Lu ◽  
Zilan Fang ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Dft Calculations ◽  
Organic Pollutants ◽  
Electrophoretic Deposition ◽  
Charge Separation ◽  
Effective Charge ◽  
Dft Calculation ◽  
Degradation Efficiency ◽  
Composition Design ◽  
Efficient Strategy

Abstract In the field of photocatalysis, the heterojunction strategy is one of the effective ways to settle the problems of rapid recombination and sluggish mobility of the photo-generated carriers. Herein, we used a strategy of electrophoretic deposition to synthesize Z-scheme CdS/BiVO 4 . Interestingly, compared with the pristine CdS and BiVO 4 , the prepared CdS/BiVO 4 showed effective charge separation, high degradation efficiency and well photocatalytic stability. It demonstrated that electrophoretic deposition can successfully construct photocatalyst steadily and effectively heterostructured CdS/BiVO 4 . Meanwhile, the electron transfer paths between BiVO 4 and CdS were probed by the DFT calculations. We infer that there is a Z-scheme mechanism between BiVO 4 and CdS. Moreover, this efficient strategy can support more applications for more efficient composition design of semiconductor heterojunctions.

Computationally Assisted Design of High Signal-to-Noise Photoinduced Electron Transfer-Based Voltage-Sensitive Dyes

2020 ◽  
Author(s):  
Rishikesh Kulkarni ◽  
Anneliese Gest ◽  
Chun Kei Lam ◽  
Benjamin Raliski ◽  
Feroz James ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Dft Calculations ◽  
Photoinduced Electron Transfer ◽  
Density Functional ◽  
Embryonic Stem ◽  
High Sensitivity ◽  
Md Simulations ◽  
High Signal ◽  
Signal To Noise ◽  
Green Fluorescent

<p>High signal-to-noise optical voltage indicators will enable simultaneous interrogation of membrane potential in large ensembles of neurons. However, design principles for voltage sensors with high sensitivity and brightness remain elusive, limiting the applicability of voltage imaging. In this paper, we use molecular dynamics (MD) simulations and density functional theory (DFT) calculations to guide the design of a bright and sensitive green-fluorescent voltage-sensitive fluorophore, or VoltageFluor (VF dye), that uses photoinduced electron transfer (PeT) as a voltage-sensing mechanism. MD simulations predict an 11% increase in sensitivity due to membrane orientation, while DFT calculations predict an increase in fluorescence quantum yield, but a decrease in sensitivity due to a decrease in rate of PeT. We confirm these predictions by synthesizing a new VF dye and demonstrating that it displays the expected improvements by doubling the brightness and retaining similar sensitivity to prior VF dyes. Combining theoretical predictions and experimental validation has resulted in the synthesis of the highest signal-to-noise green VF dye to date. We use this new voltage indicator to monitor the electrophysiological maturation of human embryonic stem cell-derived medium spiny neurons. </p>

Deformation of polyiodides in Cs2I8 crystals at high pressure

2021 ◽  
Vol 77 (6) ◽  
Author(s):  
Tomasz Poreba ◽  
Gaston Garbarino ◽  
Davide Comboni ◽  
Mohamed Mezouar
Keyword(s):  
High Pressure ◽  
Electron Transfer ◽  
Bulk Modulus ◽  
Electronic Properties ◽  
Supramolecular Architecture ◽  
Ambient Conditions ◽  
Electron Transfer Mechanism ◽  
Covalently Bonded ◽  
Potential Sources ◽  
High Bulk

Dicaesium octaiodide is composed of layers of zigzag polyiodide units (I8 2−) intercalated with caesium cations. Each I8 2− unit is built of two triiodides bridged with one diiodine molecules. This system was subjected to compression up to 5.9 GPa under hydrostatic conditions. Pressure alters the supramolecular architecture around I8 2−, leading to bending of the triiodide units away from their energetically preferred geometry (D ∞h). Short I2...I3 − contacts compress significantly, reaching lengths typical for the covalently bonded polyiodides. Unlike in reported structures at ambient conditions, pressure-induced catenation proceeds without symmetrization of the polyiodides, pointing to a different electron-transfer mechanism. The structure is shown to be half as compressible [B0 = 12.9 (4) GPa] than the similar CsI3 structure. The high bulk modulus is associated with higher I—I connectivity and a more compact cationic net, than in CsI3. The small discontinuity in the compressibility trend around 3 GPa suggests formation of more covalent I—I bonds. The potential sources of this discontinuity and its implication on the electronic properties of Cs2I8 are discussed.

Hierarchical growth of ZnO nanorods over SnO2 seed layer: insights into electronic properties from photocatalytic activity

RSC Advances ◽  
2016 ◽  
Vol 6 (3) ◽  
pp. 2112-2118 ◽  
Author(s):  
Luís F. Da Silva ◽  
Osmando F. Lopes ◽  
Ariadne C. Catto ◽  
Waldir Avansi ◽  
Maria I. B. Bernardi ◽  
...  
Keyword(s):  
Photocatalytic Activity ◽  
Electronic Properties ◽  
Hydrothermal Treatment ◽  
Charge Separation ◽  
Seed Layer ◽  
Photocatalytic Performance ◽  
Zno Nanorods

The ZnO–SnO2 heterojunction catalyst was prepared via a hydrothermal treatment route. The heterojunction exhibited a superior photocatalytic performance in comparison to SnO2 and ZnO, attributed to the good charge separation.

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