Surface Reactions and Electronic Structure of Carboxylic Acid Porphyrins Adsorbed on TiO2(110)

2021 ◽  
Author(s):  
Daniel Wechsler ◽  
Priscila Vensaus ◽  
Nataliya Tsud ◽  
Hans-Peter Steinrück ◽  
Ole Lytken ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Carboxylic Acid ◽  
Surface Reactions

Electrochemical oxidation of 5-hydroxymethylfurfural on ternary metal-organic frameworks nanoarrays: enhancement from electronic structure modulation

2021 ◽  
Author(s):  
Xiaojue Bai ◽  
Wenxiu He ◽  
Xingyu Lu ◽  
Yu Fu ◽  
Wei Qi
Keyword(s):  
Electronic Structure ◽  
Carboxylic Acid ◽  
Electrochemical Oxidation ◽  
Rational Design ◽  
Metal Organic Frameworks ◽  
Highly Active ◽  
Ternary Metal ◽  
Metal Organic ◽  
Structure Modulation

The rational design and exploitation of highly active and stable catalysts for the electrochemical oxidation of biomass-derived 5-hydroxymethylfurfural (HMF) to valuable chemical 2,5-furandi-carboxylic acid (FDCA), is of great significance. Herein,...

scholarly journals Catalysis-Hub.org, an open electronic structure database for surface reactions

2019 ◽  
Vol 6 (1) ◽  
Author(s):  
Kirsten T. Winther ◽  
Max J. Hoffmann ◽  
Jacob R. Boes ◽  
Osman Mamun ◽  
Michal Bajdich ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Surface Reactions ◽  
Structure Database

Nexafs Studies of Unsaturated Carboxylic Acids and Alcohols Adsorbed on the Si(111)(7×7) Surface

1986 ◽  
Vol 77 ◽  
Author(s):  
D. A. Outka ◽  
J. Stöhr ◽  
R. J. Madix ◽  
H. H. Rotermund ◽  
B. Hermsmeier ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Carboxylic Acid ◽  
Acrylic Acid ◽  
Formic Acid ◽  
Silicon Substrate ◽  
Silicon Surface ◽  
Alcohol Group ◽  
Triple Bonds ◽  
Unsaturated Carboxylic Acids ◽  
Propiolic Acid

ABSTRACTThe adsorption of formic acid (HCOOH), acrylic acid (CH2= CHCO2H), propiolic acid (HC=CCO2H), and the corresponding alcohols on the Si(111)(7×7) surface have been investigated by NEXAFS. In each case, well-defined dipole transitions to σ* and π* molecular orbital s were observed above the C and 0 K-edges and used to probe the orientation and chemistry of these molecules on this silicon surface. Monolayer coverages of these molecules on silicon, bond strongly to the silicon surface via the carboxylic acid or alcohol group. In contrast, the C-C double and triple bonds of these molecules do not react initially with the silicon surface. Upon heating, however, the C-C double and triple bonds which are held in proximity to the surface by the carboxylic acid or alcohol group, are lost either by polymerization on the surface or reaction with the silicon substrate. These results illustrate the capabilities of NEXAFS to investigate molecular orientations on surfaces and the electronic structure of polyatomic adsorbates.

Study of the electronic structure at the interface between fluorene-1-carboxylic acid molecules and Cu(110)

2009 ◽  
Vol 21 (35) ◽  
pp. 355005 ◽  
Author(s):  
Fei Song ◽  
Hongying Mao ◽  
Dandan Guan ◽  
Weidong Dou ◽  
Hanjie Zhang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Carboxylic Acid

Electronic structure, novel synthesis, and O—H...O and C—H...O interactions in two 6-oxopiperidine-2-carboxylic acid derivatives

2014 ◽  
Vol 70 (8) ◽  
pp. 817-822 ◽  
Author(s):  
Viktor Vrábel ◽  
Július Sivý ◽  
Peter Šafář ◽  
Štefan Marchalín
Keyword(s):  
Electronic Structure ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Thiophene Ring ◽  
Three Dimensional ◽  
Anomalous Dispersion ◽  
Space Group ◽  
Novel Synthesis ◽  
Dispersion Effects

Molecules of (S)-6-oxo-1-(thiophen-2-ylmethyl)piperidine-2-carboxylic acid, C11H13NO3S, crystallize as single enantiomers in the space groupP21and the thiophene ring is disordered over two positions, while (S)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-2-carboxylic acid, C11H13NO3S, crystallizes as a single enantiomer in the space groupP212121. Their absolute configurations were confirmed by anomalous dispersion effects in diffraction measurements on the crystals. The molecules of each compound are linked by a combination of strong O—H...O hydrogen bonds and weak C—H...O interactions, resulting in two- and three-dimensional networks, respectively, in the crystal structures.

scholarly journals Catalysis-hub.org: An Open Electronic Structure Database for Surface Reactions

2018 ◽  
Author(s):  
Kirsten Winther ◽  
Max J. Hoffmann ◽  
Osman Mamun ◽  
Jacob R. Boes ◽  
Jens K. Nørskov ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Large Scale ◽  
Surface Composition ◽  
Surface Reactions ◽  
Direct Access ◽  
Specific Information ◽  
Chemical Adsorption ◽  
Energy Applications ◽  
Bimetallic Alloy ◽  
Atomic Surface

We present a new open repository for chemical reactions on catalytic surfaces, available at https://www.catalysis-hub.org. The featured Surface Reactions database contains more than 100,000 chemical adsorption and reaction energies obtained from electronic structure calculations, and is continuously being updated with new datasets. In addition to providing quantum-mechanical results for a broad range of reactions and surfaces from different publications, the database features a systematic, large-scale study of chemical adsorption and hydrogenation on bimetallic alloy surfaces. The database contains reaction specific information, such as the surface composition and reaction energy for each reaction, as well as the atomic surface geometries used in the calculations together with the calculation parameters and output, which are essential for data reproducibility. Data can be accessed from the web-interface as well as from a Python API providing direct access from a local workstation. This enables researchers to efficiently use the data as a basis for further calculations and to generate surrogate models for accelerating the discovery of catalytic materials for sustainable energy applications.

Electronic structure of high-Tc superconductors: Effects of oxygen stoichiometry and surface reactions with alkali metals

1988 ◽  
Vol 153-155 ◽  
pp. 141-142 ◽  
Author(s):  
C. Laubschat ◽  
M. Domke ◽  
M. Prietsch ◽  
C.T. Simmons ◽  
G. Kaindl ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Alkali Metals ◽  
Surface Reactions ◽  
Oxygen Stoichiometry ◽  
High Tc Superconductors ◽  
High Tc
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