Exploring the time-scale of photo-initiated interfacial electron transfer through first-principles interpretation of ultrafast X-ray spectroscopy (Presentation Recording)

2015 ◽  
Author(s):  
David Prendergast ◽  
Sri Chaitanya Das Pemmaraju
Keyword(s):  
Electron Transfer ◽  
First Principles ◽  
Time Scale ◽  
Interfacial Electron Transfer ◽  
X Ray

Structural Dynamics Studies on Photoinduced Interfacial Electron Transfer using Ultrafast X-ray Spectroscopy

2012 ◽  
Author(s):  
Xiaoyi Zhang ◽  
Grigory Smolentse ◽  
Sophie Canton ◽  
Jianchang Guo ◽  
Villy Sundstrom ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Structural Dynamics ◽  
Interfacial Electron Transfer ◽  
X Ray

scholarly journals Layered MoS2 Grown on Anatase TiO2 {001} Promoting Interfacial Electron Transfer to Enhance Photocatalytic Evolution of H2 From H2S

2020 ◽  
Vol 1 ◽  
Author(s):  
Qing Cai ◽  
Fang Wang ◽  
Jianglai Xiang ◽  
Meng Dan ◽  
Shan Yu ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Photoelectron Spectroscopy ◽  
Density Functional ◽  
Electrochemical Impedance ◽  
High Catalytic Activity ◽  
Interfacial Electron Transfer ◽  
Green Technologies ◽  
Electrochemical Impedance Spectra ◽  
X Ray ◽  
Production Of Hydrogen

The treatment of hazardous hydrogen sulfide (H2S) via photocatalysis technology has been known as one of the most promising green technologies. Photocatalytic production of hydrogen (H2) from H2S by two-dimensional (2D) semiconductor materials has gathered great attention owing to its large surface area and high catalytic activity. In this work, layered MoS2 has been successfully grown on TiO2 {001} surface to fabricate the 2D MoS2/TiO2 {001} composites for H2 evolution from H2S, which can be confirmed by the X-ray diffraction (XRD) and transmission electron microscopy (TEM) tests. Band structures and UV-Vis spectra provide important evidences that MoS2 loading can significantly narrow the band gap and broaden the light absorbance into the visible light region. Electron transfer is obviously visualized at the interface of MoS2/TiO2, resulting in the built-in potential from TiO2 to MoS2, which is determined by the density functional theory (DFT) calculations and X-ray photoelectron spectroscopy (XPS) test. Consequently, the photo-induced electrons and holes are accumulated at the sides of TiO2 and MoS2 under the illumination, respectively, which largely promote the interfacial electron transfer and prolong the lifetime of photo-generated electrons that participate in the photocatalytic reactions of H2 evolution from H2S. This efficient separation of photo-induced carriers can be further proved by photoluminescence (PL) spectra, photocurrent responses, and electrochemical impedance spectra. As a result, the photocatalytic activity of H2 evolution is largely increased by 9.4 times compared to the pristine TiO2. This study could offer a new and facile way to design highly efficient 2D photocatalysts for the application of H2S treatment.

scholarly journals A strong steric hindrance effect on ground state, excited state, and charge separated state properties of a CuI-diimine complex captured by X-ray transient absorption spectroscopy

2014 ◽  
Vol 43 (47) ◽  
pp. 17615-17623 ◽  
Author(s):  
J. Huang ◽  
M. W. Mara ◽  
A. B. Stickrath ◽  
O. Kokhan ◽  
M. R. Harpham ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Excited State ◽  
Steady State ◽  
Absorption Spectroscopy ◽  
Steric Hindrance ◽  
Ground State ◽  
Transient Absorption ◽  
Transient Absorption Spectroscopy ◽  
Interfacial Electron Transfer ◽  
X Ray

Steady-state and transient structures of a copper diimine dye sensitizer on TiO2 nanoparticles undergoing photoinduced interfacial electron transfer are determined.

Ab initio modeling of Fe(ii) adsorption and interfacial electron transfer at goethite (α-FeOOH) surfaces

2015 ◽  
Vol 17 (22) ◽  
pp. 14518-14531 ◽  
Author(s):  
Vitaly Alexandrov ◽  
Kevin M. Rosso
Keyword(s):  
Electron Transfer ◽  
Ab Initio ◽  
First Principles ◽  
Interfacial Electron Transfer ◽  
Ab Initio Modeling ◽  
First Principles Study

First-principles study of the mechanism of aqueous Fe(ii) adsorption and Fe(ii)–Fe(iii) interfacial electron transfer at goethite surfaces.

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

Real-Space X-Ray Pair Distribution Function Analysis and Molecular-Dynamics Modelling of Diflunisal Channel Hydrates

2020 ◽  
Author(s):  
Anuradha Pallipurath ◽  
Francesco Civati ◽  
Jonathan Skelton ◽  
Dean Keeble ◽  
Clare Crowley ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Structural Dynamics ◽  
First Principles ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Real Space ◽  
X Ray ◽  
Dynamics Modelling ◽  
Dynamics Simulations

X-ray pair distribution function analysis is used with first-principles molecular dynamics simulations to study the co-operative H<sub>2</sub>O binding, structural dynamics and host-guest interactions in the channel hydrate of diflunisal.

scholarly journals The crystal structures and mechanical properties of the uranyl carbonate minerals roubaultite, fontanite, sharpite, widenmannite, grimselite and čejkaite

2020 ◽  
Vol 7 (21) ◽  
pp. 4197-4221 ◽  
Author(s):  
Francisco Colmenero ◽  
Jakub Plášil ◽  
Jiří Sejkora
Keyword(s):  
Mechanical Properties ◽  
Hydrogen Bonding ◽  
Diffraction Pattern ◽  
Crystal Structures ◽  
First Principles ◽  
X Ray Diffraction ◽  
Carbonate Minerals ◽  
X Ray ◽  
Uranyl Carbonate

The structure, hydrogen bonding, X-ray diffraction pattern and mechanical properties of six important uranyl carbonate minerals, roubaultite, fontanite, sharpite, widenmannite, grimselite and čejkaite, are determined using first principles methods.

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