Quantum and classical dynamics of reactive scattering of H2 from metal surfaces

2016 ◽  
Vol 45 (13) ◽  
pp. 3658-3700 ◽  
Author(s):  
Geert-Jan Kroes ◽  
Cristina Díaz
Keyword(s):  
Heterogeneous Catalysis ◽  
Metal Surface ◽  
Metal Surfaces ◽  
State Of The Art ◽  
Theoretical Models ◽  
Accurate Description ◽  
Reactive Scattering ◽  
Classical Dynamics

State-of-the-art theoretical models allow nowadays an accurate description of H2/metal surface systems and phenomena relative to heterogeneous catalysis. Here we review the most relevant ones investigated during the last 10 years.

scholarly journals Computational approaches to dissociative chemisorption on metals: Towards chemical accuracy

2021 ◽  
Author(s):  
Geert-Jan Kroes
Keyword(s):  
Heterogeneous Catalysis ◽  
Gas Phase ◽  
Metal Surfaces ◽  
State Of The Art ◽  
The State ◽  
Practical Reasons ◽  
Dissociative Chemisorption ◽  
Computational Approaches ◽  
Gas Phase Molecules

We review the state-of-the-art in the theory of dissociative chemisorption (DC) of small gas phase molecules on metal surfaces, which is important to modeling heterogeneous catalysis for practical reasons, and...

scholarly journals Constitutive Models for the Tensile Behaviour of TRM Materials: Literature Review and Experimental Verification

Materials ◽  
2021 ◽  
Vol 14 (3) ◽  
pp. 700
Author(s):  
Maria Concetta Oddo ◽  
Giovanni Minafò ◽  
Lidia La Mendola
Keyword(s):  
State Of The Art ◽  
Constitutive Models ◽  
Stress Transfer ◽  
Theoretical Models ◽  
Tensile Tests ◽  
Analytical Models ◽  
Tensile Behaviour ◽  
Tensile Response ◽  
Textile Reinforced Mortar ◽  
Inorganic Matrix

In recent years, the scientific community has focused its interest on innovative inorganic matrix composite materials, namely TRM (Textile Reinforced Mortar). This class of materials satisfies the need of retrofitting existing masonry buildings, by keeping the compatibility with the substrate. Different recent studies were addressed to improve the knowledge on their mechanical behaviour and some theoretical models were proposed for predicting the tensile response of TRM strips. However, this task is complex due to the heterogeneity of the constituent materials and the stress transfer mechanism developed between matrix and fabric through the interface in the cracked stage. This paper presents a state-of-the-art review on the existing constitutive models for the tensile behavior of TRM composites. Literature experimental results of tensile tests on TRM coupons are presented and compared with the most relevant analytical models proposed until now. Finally, a new experimental study is presented and its results are used to further verify the reliability of the literature expressions.

scholarly journals 3D Printing in Heterogeneous Catalysis—The State of the Art

Materials ◽  
2020 ◽  
Vol 13 (20) ◽  
pp. 4534 ◽  
Author(s):  
Elżbieta Bogdan ◽  
Piotr Michorczyk
Keyword(s):  
Additive Manufacturing ◽  
Heterogeneous Catalysis ◽  
3D Printing ◽  
Chemical Synthesis ◽  
State Of The Art ◽  
Three Dimensional ◽  
Production Method ◽  
The State ◽  
Monolithic Catalysts ◽  
Selection Of

This paper describes the process of additive manufacturing and a selection of three-dimensional (3D) printing methods which have applications in chemical synthesis, specifically for the production of monolithic catalysts. A review was conducted on reference literature for 3D printing applications in the field of catalysis. It was proven that 3D printing is a promising production method for catalysts.

scholarly journals Saga of Superfluid Solids

Physics ◽  
2020 ◽  
Vol 2 (1) ◽  
pp. 49-66 ◽  
Author(s):  
Vyacheslav I. Yukalov
Keyword(s):  
Numerical Simulations ◽  
State Of The Art ◽  
Theoretical Models ◽  
The State ◽  
Experimental Results ◽  
Standing Problem

The article presents the state of the art and reviews the literature on the long-standing problem of the possibility for a sample to be at the same time solid and superfluid. Theoretical models, numerical simulations, and experimental results are discussed.

scholarly journals Designing new SRP density functionals including non-local vdW-DF2 correlation for H2 + Cu(111) and their transferability to H2 + Ag(111), Au(111) and Pt(111)

2021 ◽  
Author(s):  
Egidius W. F. Smeets ◽  
Geert-Jan Kroes
Keyword(s):  
Transition Metal ◽  
Metal Surfaces ◽  
Accurate Description ◽  
Density Functionals ◽  
Local Correlation ◽  
Transition Metal Surfaces ◽  
Non Local

Non-local correlation is a key ingredient for a chemically accurate description of hydrogen interacting with transition metal surfaces.

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