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.

Atomic-level engineering of two-dimensional electrocatalysts for CO2 Reduction

Nanoscale ◽  
2021 ◽  
Author(s):  
Wei Shao ◽  
Xiaodong Zhang
Keyword(s):  
Carbon Dioxide ◽  
Fossil Fuels ◽  
Co2 Reduction ◽  
Value Added ◽  
Atomic Level ◽  
Two Dimensional ◽  
Excessive Consumption

Carbon dioxide (CO2) from the excessive consumption of fossil fuels has exhibited a huge threat to the planet’s ecosystem. Electrocatalytic CO2 reduction into value-added chemicals have been regarded as a...

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.

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.

Atomic-level active sites of efficient imidazolate framework-derived nickel catalysts for CO2 reduction

2019 ◽  
Vol 7 (46) ◽  
pp. 26231-26237 ◽  
Author(s):  
Fuping Pan ◽  
Hanguang Zhang ◽  
Zhenyu Liu ◽  
David Cullen ◽  
Kexi Liu ◽  
...  
Keyword(s):  
Active Sites ◽  
Co2 Reduction ◽  
Nickel Catalysts ◽  
Atomic Level ◽  
Single Atom ◽  
Dangling Bond

Active sites of single-atom nickel catalysts for CO2 reduction were revealed to be edge-located Ni–N2+2 sites with dangling bond-containing carbon atoms, which facilitate the dissociation of the C–O bond of *COOH intermediate.

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

Novel enantiomorphic Pb-coordination polymers dictated by the corresponding chiral ligands, [Pb((R,R)-TBA)(H2O)]·1.7H2O and [Pb((S,S)-TBA)(H2O)]·1.7H2O [TBA = 1,3,5-triazin-2(1H)-one-4,6-bis(alanyl)]

2021 ◽  
Author(s):  
Yunseung Kuk ◽  
Kang Min Ok
Keyword(s):  
Hydrogen Bonds ◽  
Coordination Polymers ◽  
Chemical Stability ◽  
Congo Red ◽  
Chiral Ligands ◽  
High Chemical ◽  
Selective Uptake ◽  
Congo Red Dye ◽  
Red Dye ◽  
High Chemical Stability

Two enantiomorphic Pb-coordination polymers dictated by the corresponding chiral ligands reveal high chemical stability and a selective uptake of Congo red dye through the hydrogen bonds.

Chemical stability and tunable luminescence of Ln(iii)–K(i) coordination polymers featuring a tracery-like architecture

RSC Advances ◽  
2015 ◽  
Vol 5 (61) ◽  
pp. 49110-49114 ◽  
Author(s):  
Qipeng Li ◽  
Zeli Yuan ◽  
Jinjie Qian ◽  
Shaowu Du
Keyword(s):  
Coordination Polymers ◽  
Chemical Stability ◽  
Ph Sensing ◽  
Sulfate Anion ◽  
Thermal And Chemical Stability

With the help of in situ generation of sulfate anion, three Ln(iii)–K(i) sulfate and oxalate coordination polymers have been synthesized. These compounds display thermal and chemical stability, as well as good temperature and pH sensing ability.

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