scholarly journals Correlating Synthetic Methods, Morphology, Atomic-Level Structure, and Catalytic Activity of Sn-β Catalysts

ACS Catalysis ◽  
2016 ◽  
Vol 6 (7) ◽  
pp. 4047-4063 ◽  
Author(s):  
Patrick Wolf ◽  
Maxence Valla ◽  
Francisco Núñez-Zarur ◽  
Aleix Comas-Vives ◽  
Aaron J. Rossini ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Level Structure ◽  
Atomic Level ◽  
Synthetic Methods

Hydrogen Storage in MgH2 Matrices: An Ab-Initio Study of Mg-MgH2 Interface

2008 ◽  
Vol 139 ◽  
pp. 23-28 ◽  
Author(s):  
Simone Giusepponi ◽  
Massimo Celino ◽  
Fabrizio Cleri ◽  
Amelia Montone
Keyword(s):  
Molecular Dynamics ◽  
Total Energy ◽  
Ab Initio ◽  
Atomic Hydrogen ◽  
Level Structure ◽  
Atomic Level ◽  
Work Of Adhesion ◽  
Ab Initio Study ◽  
Dynamics Method ◽  
Good Agreement

We studied the atomic-level structure of a model Mg-MgH2 interface by means of the Car-Parrinello molecular dynamics method (CPMD). The interface was characterized in terms of total energy calculations, and an estimate of the work of adhesion was given, in good agreement with experimental results on similar systems. Furthermore, the interface was studied in a range of temperatures of interest for the desorption of hydrogen. We determined the diffusivity of atomic hydrogen as a function of the temperature, and give an estimate of the desorption temperature.

Theoretical insights into the effective hydrogen evolution on Cu3P and its evident improvement by surface-doped Ni atoms

2018 ◽  
Vol 20 (15) ◽  
pp. 10407-10417 ◽  
Author(s):  
Zengsong Zhang ◽  
Guangtao Yu ◽  
Hui Li ◽  
Jingwei Liu ◽  
Xuri Huang ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Hydrogen Evolution ◽  
Deep Understanding ◽  
Atomic Level ◽  
Significant Enhancement ◽  
Effective Hydrogen

Deep understanding at the atomic level of the HER catalytic activity of Cu3P and its significant enhancement by surface-doped Ni atoms.

Highly efficient catalytic activity for the hydrogen evolution reaction on pristine and monovacancy defected WP systems: a first-principles investigation

2018 ◽  
Vol 20 (20) ◽  
pp. 13757-13764 ◽  
Author(s):  
Yanfeng Ma ◽  
Guangtao Yu ◽  
Ting Wang ◽  
Chenghui Zhang ◽  
Xuri Huang ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Deep Understanding ◽  
Atomic Level ◽  
Highly Efficient ◽  
Tungsten Phosphide

A deep understanding of HER catalytic activity of tungsten phosphide at the atomic level and its effective improvement by introducing a monovacancy.

Exploring the influence of atomic level structure, porosity, and stability of bismuth(iii) coordination polymers on electrocatalytic CO2 reduction

2021 ◽  
Author(s):  
Sara Frank ◽  
Erik Svensson Grape ◽  
Espen Drath Bøjesen ◽  
Rasmus Larsen ◽  
Paolo Lamagni ◽  
...  
Keyword(s):  
Coordination Polymers ◽  
Chemical Stability ◽  
Level Structure ◽  
Co2 Reduction ◽  
Atomic Level

The study maps out the dependence of porosity, bismuth-to-carbon ratio and chemical stability of bismuth-based MOFs on electrocatalytic CO2 reduction.

A Benchmark of Structural Variant Analysis Tools for Next Generation Sequencing Data

2013 ◽  
Vol 2 (4) ◽  
pp. 86-98
Author(s):  
Chatzinikolaou Panagiotis ◽  
Makris Christos ◽  
Dimitrios Vlachakis ◽  
Sophia Kossida
Keyword(s):  
Next Generation Sequencing ◽  
Level Structure ◽  
Atomic Level ◽  
Protein Sequencing ◽  
Next Generation Sequencing Data ◽  
Next Generation ◽  
Sequencing Data ◽  
Variant Analysis ◽  
Generation Sequencing

In language of genetics and biochemistry, sequencing is the determination of an unbranched biopolymer's primary structure. A sequence is a symbolic linear depiction, result of sequencing. This sequence is a succinct summary of the most of the sequenced molecule's atomic-level structure. (Most known is DNA-sequencing, RNA-sequencing, Protein-sequencing and Next-Generation-sequencing)

scholarly journals Exploring Dynamics and Structure of Biomolecules, Cryoprotectants, and Water Using Molecular Dynamics Simulations: Implications for Biostabilization and Biopreservation

2019 ◽  
Vol 21 (1) ◽  
pp. 1-31 ◽  
Author(s):  
Lindong Weng ◽  
Shannon L. Stott ◽  
Mehmet Toner
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Motion ◽  
State Of The Art ◽  
Level Structure ◽  
Cost Effective ◽  
Atomic Level ◽  
Computational Research ◽  
Dynamics Simulations ◽  
Biological Entities

Successful stabilization and preservation of biological materials often utilize low temperatures and dehydration to arrest molecular motion. Cryoprotectants are routinely employed to help the biological entities survive the physicochemical and mechanical stresses induced by cold or dryness. Molecular interactions between biomolecules, cryoprotectants, and water fundamentally determine the outcomes of preservation. The optimization of assays using the empirical approach is often limited in structural and temporal resolution, whereas classical molecular dynamics simulations can provide a cost-effective glimpse into the atomic-level structure and interaction of individual molecules that dictate macroscopic behavior. Computational research on biomolecules, cryoprotectants, and water has provided invaluable insights into the development of new cryoprotectants and the optimization of preservation methods. We describe the rapidly evolving state of the art of molecular simulations of these complex systems, summarize the molecular-scale protective and stabilizing mechanisms, and discuss the challenges that motivate continued innovation in this field.

scholarly journals Atomic level structure of Ge-Sb-S glasses: Chemical short range order and long Sb-S bonds

2019 ◽  
Vol 774 ◽  
pp. 1009-1016 ◽  
Author(s):  
I. Pethes ◽  
V. Nazabal ◽  
J. Ari ◽  
I. Kaban ◽  
J. Darpentigny ◽  
...  
Keyword(s):  
Short Range ◽  
Short Range Order ◽  
Level Structure ◽  
Atomic Level ◽  
Range Order

The nature of the atomic-level structure in the Cu–Zr binary metallic glasses

2012 ◽  
Vol 26 ◽  
pp. 8-10 ◽  
Author(s):  
Z.D. Sha ◽  
H. Pan ◽  
Q.X. Pei ◽  
Y.W. Zhang
Keyword(s):  
Metallic Glasses ◽  
Level Structure ◽  
Atomic Level ◽  
Binary Metallic Glasses

Phosphorus Promoted HZSM-5 Zeolites for the Coupling Transformation of Methanol with 1-Butene to Propylene

2020 ◽  
Author(s):  
Xiao-hua Tang ◽  
Rui-qiang Liu ◽  
Hai-feng Tian ◽  
Hui Li ◽  
fei zha ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Space Velocity ◽  
In Situ Synthesis ◽  
Synthetic Methods ◽  
Incipient Wetness Impregnation ◽  
Large Specific Surface Area ◽  
Reaction Conditions ◽  
Coupling Transformation ◽  
Incipient Wetness

Phosphorus promoted HZSM-5 zeolites (P-HZSM-5) were prepared by synthetic methods of incipient wetness impregnation and in-situ synthesis, respectively. It was characterized by the means of XRD, SEM, BET, TG and NH3-TPD. The P-HZSM-5 zeolite prepared by incipient wetness impregnation has a large specific surface area and pore size, and the weak acidity is remarkably increased. The catalytic activity of P-HZSM-5 for the coupling transformation of methanol with 1-butene to propylene was investigated. Under the reaction conditions of temperature at 550 ℃, pressure at 0.4 MPa, space velocity at 1800 mL/(gcath) and mole ratio of CH3OH/C4H8 to 1:1, the conversion of C4H8 can reach to 75.8%, and the selectivity and yield of propylene are 42.2% and 31.9%, respectively.

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