scholarly journals A comparative study of surface energies and water adsorption on Ce-bastnäsite, La-bastnäsite, and calcite via density functional theory and water adsorption calorimetry

2017 ◽  
Vol 19 (11) ◽  
pp. 7820-7832 ◽  
Author(s):  
Sriram Goverapet Srinivasan ◽  
Radha Shivaramaiah ◽  
Paul R. C. Kent ◽  
Andrew G. Stack ◽  
Richard Riman ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Comparative Study ◽  
Density Functional ◽  
Rational Design ◽  
Water Adsorption ◽  
Structural Features ◽  
Adsorption Calorimetry ◽  
Functional Theory ◽  
Surface Energies

Rational design of bastnäsite specific collector molecules must exploit its surface structural features.

Iron Chelation by thiocytosine: Investigating electronic and structural features for describing tautomerism and metal chelation processes

2021 ◽  
pp. 1-8
Author(s):  
Azadeh Jafari Rad ◽  
Maryam Abbasi ◽  
Bahareh Zohrevand
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Molecular Orbital ◽  
Density Functional ◽  
Biological Systems ◽  
Iron Chelation ◽  
Structural Features ◽  
Metal Chelation ◽  
Functional Theory

This work was performed regarding the importance of iron (Fe) chelation for biological systems. This goal was investigated by assistance of a model of thiocytosine (TC) for participating in Fe-chelation processes. First, formations of tautomeric conformations were investigated to explore existence of possible structures of TC. Next, Fe-chelation processes were examined for all four obtained tautomers of TC. The results indicated that thiol tautomers could be seen at higher stability than thio tautomers, in which one of such thiol tautomers yielded the strongest Fe-chelation process to build FeTC3 model. As a consequence, parallel to the results of original TC tautomers, Fe-chelated models were found to be achievable for meaningful chelation processes or sensing the existence of Fe in media. Examining molecular orbital features could help for sensing purposes. The results of this work were obtained by performing density functional theory (DFT) calculations proposing TC compounds suitable for Fe-chelation purposes.

A comparative study of structural, electronic and optical properties based on metal-doped methylammonium lead halidesviafirst-principles calculations

2019 ◽  
Vol 43 (24) ◽  
pp. 9453-9457 ◽  
Author(s):  
Diwen Liu ◽  
Huijuan Jing ◽  
Rongjian Sa ◽  
Kechen Wu
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Solar Cells ◽  
Comparative Study ◽  
Density Functional ◽  
Perovskite Solar Cells ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Metal Doped

To reduce the toxicity of Pb in perovskite solar cells, the structural stabilities, and electronic and optical properties of the mixed perovskites MAPb0.75B0.25I3(B = Mg, Ca, Sr, and Ba) were predicted using density functional theory.

scholarly journals Water Adsorption on AnO2 {111}, {110}, and {100} Surfaces (An = U and Pu): A Density Functional Theory + U Study

2017 ◽  
Vol 121 (3) ◽  
pp. 1675-1682 ◽  
Author(s):  
Bengt E. Tegner ◽  
Marco Molinari ◽  
Andrew Kerridge ◽  
Stephen C. Parker ◽  
Nikolas Kaltsoyannis
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Water Adsorption ◽  
Theory U ◽  
Functional Theory
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