scholarly journals Dramatic HER Suppression on Ag Electrodes via Molecular Films for Highly Selective CO2 to CO Reduction

ACS Catalysis ◽  
2021 ◽  
Vol 11 (8) ◽  
pp. 4530-4537
Author(s):  
Arnaud Thevenon ◽  
Alonso Rosas-Hernández ◽  
Alex M. Fontani Herreros ◽  
Theodor Agapie ◽  
Jonas C. Peters
Keyword(s):  
Molecular Films ◽  
Ag Electrodes ◽  
Co Reduction

High-Entropy Alloys as Catalysts for the CO2 and CO Reduction Reactions

2019 ◽  
Author(s):  
Jack Pedersen ◽  
Thomas Batchelor ◽  
Alexander Bagger ◽  
Jan Rossmeisl
Keyword(s):  
Density Functional ◽  
Rational Design ◽  
Hydrogen Adsorption ◽  
Co Adsorption ◽  
Reduction Reaction ◽  
Supervised Machine Learning ◽  
High Entropy Alloys ◽  
High Entropy ◽  
Co Reduction ◽  
Disordered Alloy

Using the high-entropy alloys (HEAs) CoCuGaNiZn and AgAuCuPdPt as starting points we provide a framework for tuning the composition of disordered multi-metallic alloys to control the selectivity and activity of the reduction of carbon dioxide (CO2) to highly reduced compounds. By combining density functional theory (DFT) with supervised machine learning we predicted the CO and hydrogen (H) adsorption energies of all surface sites on the (111) surface of the two HEAs. This allowed an optimization for the HEA compositions with increased likelihood for sites with weak hydrogen adsorption{to suppress the formation of molecular hydrogen (H2) and with strong CO adsorption to favor the reduction of CO. This led to the discovery of several disordered alloy catalyst candidates for which selectivity towards highly reduced carbon compounds is expected, as well as insights into the rational design of disordered alloy catalysts for the CO2 and CO reduction reaction.

scholarly journals Enhanced voltammetric anion sensing at halogen and hydrogen bonding ferrocenyl SAMs

2021 ◽  
Author(s):  
Robert Hein ◽  
Xiaoxiong Li ◽  
Paul D. Beer ◽  
Jason J. Davis
Keyword(s):  
Hydrogen Bonding ◽  
Molecular Films ◽  
Surface Enhancement ◽  
Anion Sensing ◽  
Redox Active

Surface enhancement effects in the sensing of anions at redox-active molecular films are investigated in detail and rationalised based on a consideration of the dielectric binding microenvironment.

scholarly journals Achieving High-Performance Spherical Natural Graphite Anode through a Modified Carbon Coating for Lithium-Ion Batteries

Energies ◽  
2021 ◽  
Vol 14 (7) ◽  
pp. 1946 ◽  
Author(s):  
Hae-Jun Kwon ◽  
Sang-Wook Woo ◽  
Yong-Ju Lee ◽  
Je-Young Kim ◽  
Sung-Man Lee
Keyword(s):  
High Performance ◽  
Carbon Coating ◽  
Coulombic Efficiency ◽  
Rate Capability ◽  
Lithium Ion ◽  
Rate Performance ◽  
Natural Graphite ◽  
Artificial Graphite ◽  
Ag Electrodes ◽  
Natural Graphite Anode

The electrochemical performance of modified natural graphite (MNG) and artificial graphite (AG) was investigated as a function of electrode density ranging from 1.55 to 1.7 g∙cm−3. The best performance was obtained at 1.55 g∙cm−3 and 1.60 g∙cm−3 for the AG and MNG electrodes, respectively. Both AG, at a density of 1.55 g∙cm−3, and MNG, at a density of 1.60 g∙cm−3, showed quite similar performance with regard to cycling stability and coulombic efficiency during cycling at 30 and 45 °C, while the MNG electrodes at a density of 1.60 g∙cm−3 and 1.7 g∙cm−3 showed better rate performance than the AG electrodes at a density of 1.55 g∙cm−3. The superior rate capability of MNG electrodes can be explained by the following effects: first, their spherical morphology and higher electrode density led to enhanced electrical conductivity. Second, for the MNG sample, favorable electrode tortuosity was retained and thus Li+ transport in the electrode pore was not significantly affected, even at high electrode densities of 1.60 g∙cm−3 and 1.7 g∙cm−3. MNG electrodes also exhibited a similar electrochemical swelling behavior to the AG electrodes.

Lock and Key Adsorption Chemistry: Preferential Absorption of an Isomer of Di-iodobenzene on Molecular Films of Quinonoid Zwitterions

2011 ◽  
Vol 115 (6) ◽  
pp. 2812-2818 ◽  
Author(s):  
Zhengzheng Zhang ◽  
Jose Alvira ◽  
Xenia Barbosa ◽  
Luis G. Rosa ◽  
Lucie Routaboul ◽  
...  
Keyword(s):  
Molecular Films

Formation of Flat, Homogeneous Surfaces of Organized Molecular Films of Three-Armed Polymerizable Amphiphiles with Metal-Scavenging Properties

Langmuir ◽  
2012 ◽  
Vol 28 (29) ◽  
pp. 10830-10837 ◽  
Author(s):  
Atsuhiro Fujimori ◽  
Makoto Taguchi ◽  
Sho Hakozaki ◽  
Kenji Kamishima ◽  
Bungo Ochiai
Keyword(s):  
Molecular Films

Perturbation analysis of optical anisotropy in organic molecular films

2000 ◽  
Vol 39 (21) ◽  
pp. 3781
Author(s):  
Wenjun Wang ◽  
Xingze Lu ◽  
Jianhua Xu ◽  
Xiu Liu ◽  
Yongqiang Jiang ◽  
...  
Keyword(s):  
Perturbation Analysis ◽  
Optical Anisotropy ◽  
Molecular Films

PERMITTIVITY IN PERTURBED MOLECULAR NANOFILMS

2012 ◽  
Vol 26 (15) ◽  
pp. 1250078 ◽  
Author(s):  
BRANKO MARKOSKI ◽  
JOVAN P. ŠETRAJČIĆ ◽  
MIROSLAVA PETREVSKA ◽  
SINIŠA VUČENOVIĆ
Keyword(s):  
Optical Properties ◽  
Dielectric Properties ◽  
Green's Functions ◽  
Green’S Functions ◽  
Microscopic Theory ◽  
2D Systems ◽  
Molecular Films ◽  
Temperature Dependent

A microscopic theory of dielectric properties of thin molecular films, i.e., quasi 2D systems bounded by two surfaces parallel to XY planes was formulated. Harmonic exciton states were calculated using the method of two-time, retarded, temperature dependent Green's functions. It has been shown that two types of excitations can occur: bulk and surface exciton states. Analysis of the optical properties of these crystalline systems for low exciton concentration shows that the permittivity strongly depends on boundary parameters and the thickness of the film. Conditions for the appearance of localized or unoccupied exciton states have been especially analyzed.

Model studies of metal catalyzed CO reduction

1980 ◽  
Vol 52 (3) ◽  
pp. 625-633 ◽  
Author(s):  
C. P. Casey ◽  
S. M. Neumann ◽  
M. A. Andrews ◽  
D. R. McAlister
Keyword(s):  
Model Studies ◽  
Metal Catalyzed ◽  
Co Reduction

Second-harmonic generation in centrosymmetric molecular films: Analysis under anisotropic conditions

1995 ◽  
Vol 52 (16) ◽  
pp. 12355-12365 ◽  
Author(s):  
Hajime Hoshi ◽  
Toshiki Yamada ◽  
Ken Ishikawa ◽  
Hideo Takezoe ◽  
Atsuo Fukuda
Keyword(s):  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
Second Harmonic ◽  
Molecular Films
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