Alkaline earth ion exchange study of pure silica LTA zeolites using periodic first-principles calculations

2019 ◽  
Vol 43 (43) ◽  
pp. 16835-16840
Author(s):  
Vancho Kocevski ◽  
Shenyang Y. Hu ◽  
Theodore M. Besmann
Keyword(s):  
Ion Exchange ◽  
Dft Calculations ◽  
First Principles ◽  
Alkaline Earth ◽  
Type A ◽  
First Principles Calculations ◽  
Pure Silica ◽  
Exchange Study ◽  
Lta Zeolite

The Linde Type A (LTA) zeolite capability to exchange alkaline earth ions is analyzed using DFT calculations, considering the systems to be in water and vacuum, investigating the LTA's potential as a material for radioactive decontamination processes.

scholarly journals Communication: First-principles evaluation of alkali ion adsorption and ion exchange in pure silica LTA zeolite

2018 ◽  
Vol 149 (13) ◽  
pp. 131102 ◽  
Author(s):  
Vancho Kocevski ◽  
Benjamin D. Zeidman ◽  
Charles H. Henager ◽  
Theodore M. Besmann
Keyword(s):  
Ion Exchange ◽  
First Principles ◽  
Ion Adsorption ◽  
Pure Silica ◽  
Lta Zeolite ◽  
Alkali Ion

scholarly journals Combining solid-state NMR spectroscopy with first-principles calculations – a guide to NMR crystallography

2016 ◽  
Vol 52 (45) ◽  
pp. 7186-7204 ◽  
Author(s):  
Sharon E. Ashbrook ◽  
David McKay
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
First Principles ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
First Principles Calculations ◽  
Recent Developments ◽  
Future Potential ◽  
Nmr Crystallography

DFT calculations are an important tool in assigning and interpreting NMR spectra of solids: we discuss recent developments and their future potential in the context of NMR crystallography.

scholarly journals Manipulating intrinsic behaviors of graphene by substituting alkaline earth metal atoms in its structure

RSC Advances ◽  
2017 ◽  
Vol 7 (27) ◽  
pp. 16360-16370 ◽  
Author(s):  
Muhammad Rafique ◽  
Yong Shuai ◽  
He-Ping Tan ◽  
Muhammad Hassan
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Monolayer Graphene ◽  
Alkaline Earth Metal ◽  
First Principles Calculations ◽  
Metal Atoms

In this paper, the structural, electronic, magnetic and optical properties of alkaline earth metal (AEM) atom-doped monolayer graphene are investigated using first-principles calculations.

Two-dimensional layered Janus-In2SeTe/C2N van der Waals heterostructures for photocatalysis and photovoltaics: first-principles calculations

2020 ◽  
Vol 44 (37) ◽  
pp. 16092-16100
Author(s):  
Xiao-Hua Li ◽  
Bao-Ji Wang ◽  
Hui Li ◽  
Xue-Feng Yang ◽  
Rui-Qi Zhao ◽  
...  
Keyword(s):  
Dft Calculations ◽  
First Principles ◽  
Sustainable Energy ◽  
Van Der Waals ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructures ◽  
Potential Applications

Through DFT calculations, Janus-In2SeTe/C2N heterostructures are found to have great potential applications in the fields of clean and sustainable energy.

scholarly journals Dissociative adsorption of O2 on negatively charged nitrogen-doped single-walled carbon nanotubes: first-principles calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (87) ◽  
pp. 84155-84163 ◽  
Author(s):  
Divya Srivastava ◽  
Kari Laasonen
Keyword(s):  
Carbon Nanotubes ◽  
Dft Calculations ◽  
First Principles ◽  
Single Walled Carbon Nanotubes ◽  
Dissociative Adsorption ◽  
First Principles Calculations ◽  
Nitrogen Doped ◽  
Single Walled Carbon ◽  
Additional Charges ◽  
Walled Carbon Nanotubes

Spin unrestricted DFT calculations have been used to study the molecular and dissociative adsorption of O2 on achiral substitutional nitrogen-doped single-walled carbon nanotubes with and without additional charges.

Experimental and theoretical investigations of selenium nuclear magnetic shielding tensors in Se–N heterocycles

2009 ◽  
Vol 87 (10) ◽  
pp. 1546-1564 ◽  
Author(s):  
Andre Sutrisno ◽  
Andy Y.H. Lo ◽  
Joel A. Tang ◽  
Jason L. Dutton ◽  
Gregg J. Farrar ◽  
...  
Keyword(s):  
Dft Calculations ◽  
First Principles ◽  
Density Functional ◽  
Molecular Geometry ◽  
Molecular Structures ◽  
Magnetic Shielding ◽  
First Principles Calculations ◽  
Theoretical Investigations ◽  
Intermolecular Contacts ◽  
Nuclear Magnetic

A preliminary study involving solid-state 77Se NMR spectroscopy and first principles calculations of 77Se NMR parameters in Se–N heterocycles is reported. 77Se CP/MAS NMR spectra of the ring systems reveal expansive selenium chemical shift (CS) tensors, which are extremely sensitive to molecular geometry, symmetry, ligand substitution, and intermolecular contacts. For systems with known crystal structures, hybrid density functional theory (DFT) calculations of selenium nuclear magnetic shielding (NMS) tensors were carried out, and tensor orientations in the molecular frames examined. Additional DFT calculations of selenium NMS tensors are presented, along with a detailed analysis of pairs of occupied and virtual molecular orbitals that give rise to the Se NMS tensors. A new naturalized local molecular orbital (NLMO) analysis under the same DFT framework is also discussed. Collectively, the NMR data and first principles calculations provide understanding of the influences of electronic structure, bonding, and intermolecular interactions on the selenium NMS tensors, allowing for (i) prediction of unknown molecular structures and (ii) insight into the positions of the stereochemically active selenium lone pairs.

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