Using anion photoelectron spectroscopy of cluster models to gain insights into mechanisms of catalyst-mediated H2 production from water

2020 ◽  
Vol 22 (48) ◽  
pp. 27936-27948
Author(s):  
Abbey J. McMahon ◽  
Caroline Chick Jarrold
Keyword(s):  
Dft Calculations ◽  
Photoelectron Spectroscopy ◽  
Structural Features ◽  
H2 Production ◽  
Cluster Models ◽  
Anion Photoelectron Spectroscopy

Anion PE spectroscopy and DFT calculations reveal molecular and electronic structural features of cluster models for catalysis.

On the dissolution of lithium sulfate in water: anion photoelectron spectroscopy and density functional theory calculations

2015 ◽  
Vol 17 (8) ◽  
pp. 5624-5631 ◽  
Author(s):  
Gang Feng ◽  
Gao-Lei Hou ◽  
Hong-Guang Xu ◽  
Zhen Zeng ◽  
Wei-Jun Zheng
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Photoelectron Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Lithium Sulfate ◽  
Functional Theory ◽  
Anion Photoelectron Spectroscopy ◽  
Insight Into

Microscopic insight into the dissolution of Li2SO4in water was gained using photoelectron spectroscopy combined with DFT calculations.

Electronic structures of MoWOy− and MoWOy determined by anion photoelectron spectroscopy and DFT calculations

2009 ◽  
Vol 130 (12) ◽  
pp. 124313 ◽  
Author(s):  
Nicholas J. Mayhall ◽  
David W. Rothgeb ◽  
Ekram Hossain ◽  
Krishnan Raghavachari ◽  
Caroline Chick Jarrold
Keyword(s):  
Dft Calculations ◽  
Photoelectron Spectroscopy ◽  
Electronic Structures ◽  
Anion Photoelectron Spectroscopy

scholarly journals Effect of the Microstructure of the Semiconductor Support on the Photocatalytic Performance of the Pt-PtOx/TiO2 Catalyst System

Materials ◽  
2021 ◽  
Vol 14 (4) ◽  
pp. 943
Author(s):  
Katalin Majrik ◽  
Zoltán Pászti ◽  
László Korecz ◽  
Judith Mihály ◽  
Zoltán May ◽  
...  
Keyword(s):  
Photoelectron Spectroscopy ◽  
Photocatalytic Performance ◽  
Sol Gel ◽  
Catalyst System ◽  
Structural Features ◽  
H2 Production ◽  
X Ray ◽  
Preparation Conditions ◽  
Different Temperatures ◽  
Sol Gel Synthesis

The influence of the semiconductor microstructure on the photocatalytic behavior of Pt-PtOx/TiO2 catalysts was studied by comparing the methanol-reforming performance of systems based on commercial P25 or TiO2 from sol–gel synthesis calcined at different temperatures. The Pt co-catalyst was deposited by incipient wetness and formed either by calcination or high-temperature H2 treatment. Structural features of the photocatalysts were established by X-ray powder diffraction (XRD), electron spin resonance (ESR), X-ray photoelectron spectroscopy (XPS), optical absorption, Raman spectroscopy and TEM measurements. In situ reduction of Pt during the photocatalytic reaction was generally observed. The P25-based samples showed the best H2 production, while the activity of all sol–gel-based samples was similar in spite of the varying microstructures resulting from the different preparation conditions. Accordingly, the sol–gel-based TiO2 has a fundamental structural feature interfering with its photocatalytic performance, which could not be improved by annealing in the 400–500 °C range even by scarifying specific surface area at higher temperatures.

Photoelectron Spectroscopy on Small Anionic Copper-Carbonyl Clusters

2007 ◽  
Vol 72 (1) ◽  
pp. 1-14 ◽  
Author(s):  
Jörg Stanzel ◽  
Emad F. Aziz ◽  
Matthias Neeb ◽  
Wolfgang Eberhardt
Keyword(s):  
Dft Calculations ◽  
Photoelectron Spectroscopy ◽  
Density Functional ◽  
Energy Splitting ◽  
Final State ◽  
Functional Theory ◽  
Carbonyl Clusters ◽  
Highest Occupied Molecular Orbital ◽  
Stretching Vibration ◽  
Anion Photoelectron Spectroscopy

Anion photoelectron spectroscopy in combination with density functional theory (DFT) calculations has been used to study mono- and dinuclear copper-carbonyl clusters Cun(CO)m- (n = 1, 2; m = 2-5). The adiabatic detachment energies of the anions have been measured which correspond to the electron affinities of the respective neutral species. The corresponding values are 0.95 eV for Cu(CO)2, 1.02 eV for Cu(CO)3, 1.04 eV for Cu(CO)4, 1.43 eV for Cu2(CO)4, and 1.19 eV for Cu2(CO)5. All spectra exhibit a pronounced vibrational fine structure on the adiabatic photodetachment peak. The energy splitting is close to the energy of the C-O stretching vibration of the neutral cluster (final state). The DFT calculations clearly indicate that in all clusters the highest occupied molecular orbital (HOMO) is a CO-derived π* orbital. Furthermore the calculations are used to give insight into geometry, frontier orbitals, vibrational frequencies and spin multiplicity of the neutral and anionic clusters.

Ab initio and anion photoelectron study of AunRhm (n = 1–7, m = 1–2) clusters

2015 ◽  
Vol 17 (42) ◽  
pp. 28219-28227 ◽  
Author(s):  
Fernando Buendía ◽  
Marcela R. Beltrán ◽  
Xinxing Zhang ◽  
Gaoxiang Liu ◽  
Allyson Buytendyk ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Photoelectron Spectroscopy ◽  
Gold Clusters ◽  
Bimetallic Clusters ◽  
Photoelectron Study ◽  
Anion Photoelectron Spectroscopy

Anion photoelectron spectroscopy and DFT calculations study on AunRhm (n = 1–7 and m = 1–2). PES spectra, vertical and adiabatic detachment energies, are compared. The characteristic planarity for gold clusters is preserved for many of the bimetallic clusters.

Interaction of Gold Atom with Clusters of Water: Few Computational Mise-En-Scènes with Hydrogen Bonding Motif

2008 ◽  
Vol 73 (11) ◽  
pp. 1457-1474 ◽  
Author(s):  
Eugene S. Kryachko
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Computational Model ◽  
Photoelectron Spectroscopy ◽  
Water Clusters ◽  
Gold Atom ◽  
Proton Acceptor ◽  
Anion Photoelectron Spectroscopy ◽  
Relationship Of ◽  
First Time

The present work outlines the fair relationship of the computational model with the experiments on anion photoelectron spectroscopy for the gold-water complexes [Au(H2O)1≤n≤2]- that is established between the auride anion Au- and water monomer and dimer thanks to the nonconventional hydrogen bond where Au- casts as the nonconventional proton acceptor. This work also extends the computational model to the larger complexes [Au(H2O)3≤n≤5]- where gold considerably thwarts the shape of water clusters and even particularly breaks their conventional hydrogen bonding patterns. The fascinating phenomenon of the lavish proton acceptor character of Au- to form at least six hydrogen bonds with molecules of water is computationally unveiled in the present work for the first time.

scholarly journals Catalytic mechanism of the colistin resistance protein MCR-1

2021 ◽  
Author(s):  
Reynier Suardíaz ◽  
Emily Lythell ◽  
Philip Hinchliffe ◽  
Marc van der Kamp ◽  
James Spencer ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Antimicrobial Resistance ◽  
Dft Calculations ◽  
Catalytic Reaction ◽  
Catalytic Mechanism ◽  
Cluster Models ◽  
Colistin Resistance ◽  
Resistance Protein ◽  
Catalytic Reaction Mechanism

Elucidation of the catalytic reaction mechanism of MCR-1 enzyme, responsible for the antimicrobial resistance to colistin, using DFT calculations on cluster models.

Photoelectron Spectroscopy and Theoretical Study of AlnC5-/0 (n = 1-5) clusters: Structural Evolution, Relative Stability of Star-Like Cluster, and Planar Tetracoordinate Carbon Structure

2021 ◽  
Author(s):  
Chao-Jiang Zhang ◽  
Peng Wang ◽  
Xi-Ling Xu ◽  
Hong-Guang Xu ◽  
Weijun Zheng
Keyword(s):  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Relative Stability ◽  
Theoretical Study ◽  
Structural Evolution ◽  
Carbon Structure ◽  
Anion Photoelectron Spectroscopy

The AlnC5- (n = 1-5) clusters were detected in the gas-phase and were investigated by mass-selected anion photoelectron spectroscopy. The structures of AlnC5-/0 (n = 1-5) were explored by theoretical...

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