On the thermodynamics of hydrogen adsorption over Pt(111) in 0.05 M NaOH

2021 ◽  
Author(s):  
Luis E Botello ◽  
Víctor Climent ◽  
Juan M. Feliu
Keyword(s):  
Hydrogen Adsorption

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.

Control of hydrogen absorption by nickel films obtained upon magnetic spraying of zirconium alloy using the thermoEMF method

2020 ◽  
Vol 86 (8) ◽  
pp. 32-37
Author(s):  
V. V. Larionov ◽  
Xu Shupeng ◽  
V. N. Kudiyarov
Keyword(s):  
Magnetron Sputtering ◽  
Hydrogen Concentration ◽  
Hydrogen Absorption ◽  
Zirconium Alloy ◽  
Hydrogen Adsorption ◽  
Zirconium Alloys ◽  
Nickel Film ◽  
Protective Film ◽  
Nickel Films ◽  
Hydrogen Penetration

Nickel films formed on the surface of zirconium alloys are often used to protect materials against hydrogen penetration. Hydrogen adsorption on nickel is faster since the latter actively interacts with hydrogen, oxidizes and forms a protective film. The goal of the study is to develop a method providing control of hydrogen absorption by nickel films during vacuum-magnetron sputtering and hydrogenation via measuring thermoEMF. Zirconium alloy E110 was saturated from the gas phase with hydrogen at a temperature of 350°C and a pressure of 2 atm. A specialized Rainbow Spectrum unit was used for coating. It is shown that a nickel film present on the surface significantly affects the hydrogen penetration into the alloy. A coating with a thickness of more than 2 μm deposited by magnetron sputtering on the surface of a zirconium alloy with 1% Nb, almost completely protects the alloy against hydrogen penetration. The magnitude of thermoemf depends on the hydrogen concentration in the zirconium alloy and film thickness. An analysis of the hysteresis width of the thermoEMF temperature loop and a method for determining the effective activation energy of the conductivity of a hydrogenated material coated with a nickel film are presented. The results of the study can be used in assessing the hydrogen concentration and, hence, corrosion protection of the material.

Processing of Iridium Doped Materials and Experimental Investigation of Their Hydrogen Adsorption Capacity

2018 ◽  
Vol 69 (6) ◽  
pp. 1468-1472
Author(s):  
Radu Mirea ◽  
Mihai Iordoc ◽  
Gabriela Oprina ◽  
Gimi Rimbu
Keyword(s):  
Adsorption Capacity ◽  
Hydrogen Adsorption ◽  
Weight Ratio ◽  
H2 Adsorption ◽  
Cyclic Voltametry ◽  
Physical Chemical ◽  
Good Consistency ◽  
Metal Doped ◽  
And Storage ◽  
Poly Aniline

The paper aims to present the investigation of H2 adsorption capacity in metal doped nanostructured materials, by using two methods. Carbonic materials are considered to be one of the most promising materials to be used for hydrogen adsorption and storage. They have different applications and one of the most important is considered to be fuel cells technology. By using metals for doping these materials, the adsorption capacity increases, thus approaching the target of 6.5% weight ratio of H2 adsorbed in a substrate. Within these investigations multi-wall nanotubes and poly-aniline have been used as substrates. The poly-aniline has been prepared and doped in laboratory while the nanotubes used in experiments have been purchased from the market and afterwards doped in laboratory. The doping procedure consists of a physical-chemical method which involves salts of the metal for doping and the use of ultrasounds in order to activate the substrate for doping. The adsorption capacity of the carbonic materials has been determined by using spill over phenomena in a PCT Pro-User apparatus, provided by SETARAM and also by cyclic voltametry, by using VoltaLab-40 apparatus. In order to investigate the adsorption capacity of the nanostructured carbonic materials, the experiments have been carried out at different pressures. Both substrates have been characterized in order to determine their porosity, BET surface and structure. The collected data have been processed by using the PCT Pro-User apparatus�s software. The results have been compared with the available data from literature and a good consistency was found.

Water and Atomic Hydrogen Adsorption on Magnetite (001)

2019 ◽  
Vol 123 (43) ◽  
pp. 26662-26672 ◽  
Author(s):  
Björn Arndt ◽  
Marcus Creutzburg ◽  
Elin Grånäs ◽  
Sergey Volkov ◽  
Konstantin Krausert ◽  
...  
Keyword(s):  
Atomic Hydrogen ◽  
Hydrogen Adsorption

Hydrogen adsorption on Ge52-, Ge92- and Sn92- Zintl clusters: A DFT study

2021 ◽  
pp. 113191
Author(s):  
Hasnain Sajid ◽  
Sana Malik ◽  
Umer Rashid ◽  
Tariq Mahmood ◽  
Khurshid Ayub
Keyword(s):  
Hydrogen Adsorption ◽  
Dft Study ◽  
Zintl Clusters

Peculiarities of high-pressure hydrogen adsorption on Pt catalyzed Cu-BTC metal–organic framework

2021 ◽  
Vol 23 (7) ◽  
pp. 4277-4286
Author(s):  
S. V. Chuvikov ◽  
E. A. Berdonosova ◽  
A. Krautsou ◽  
J. V. Kostina ◽  
V. V. Minin ◽  
...  
Keyword(s):  
High Pressure ◽  
High Pressures ◽  
Hydrogen Adsorption ◽  
Metal Organic Framework ◽  
Pt Catalyst ◽  
Metal Organic ◽  
Pt Catalyzed ◽  
Pressure Hydrogen ◽  
Organic Framework

Pt-Catalyst plays a key role in hydrogen adsorption by Cu-BTC at high pressures.

scholarly journals A Comparative Study of Oxygen and Hydrogen Adsorption on Strained and Alloy-Supported Pt(111) Monolayers

2021 ◽  
Vol 7 (7) ◽  
pp. 101
Author(s):  
Ian Shuttleworth
Keyword(s):  
Comparative Study ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Binding Energies ◽  
High Symmetry ◽  
Density Functionals ◽  
Functional Theory ◽  
Ligand Effects ◽  
Ferromagnetic Alloys ◽  
Depth Study

A comparative study of the unreacted and reacted uniaxially strained Pt(111) and the layered (111)-Pt/Ni/Pt3Ni and (111)-Pt/Ni/PtNi3 surfaces has been performed using density functional theory (DFT). An in-depth study of the unreacted surfaces has been performed to evaluate the importance of geometric, magnetic and ligand effects in determining the reactivity of these different Pt surfaces. An analysis of the binding energies of oxygen and hydrogen over the high-symmetry binding positions of all surfaces has been performed. The study has shown that O and H tend to bind more strongly to the (111)-Pt/Ni/Pt3Ni surface and less strongly to the (111)-Pt/Ni/PtNi3 surface compared to binding on the equivalently strained Pt(111) surfaces. Changes in the surface magnetisation of the surfaces overlaying the ferromagnetic alloys during adsorption are discussed, as well as the behaviour of the d-band centre across all surfaces, to evaluate the potential mechanisms for these differences in binding. An accompanying comparison of the accessible density functionals has been included to estimate the error in the computational binding energies.

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