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<p><strong>Molecular electron density and </strong><strong>nitrate-phosphate sorption efficiency of zeolite-A: Physico-chemical and DFT analyses</strong></p>

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Title Statement <p><strong>Molecular electron density and </strong><strong>nitrate-phosphate sorption efficiency of zeolite-A: Physico-chemical and DFT analyses</strong></p>
 
Added Entry - Uncontrolled Name Mir, Jan Mohammad; RD University Jabalpur
NA
 
Uncontrolled Index Term Synthetic and structural inorganic chemistry;Solid state chemistry; Thermodynamics; spectroscopy, theoretical & quantum chemistry
Sorption; zeolite; DFT; Nitrate; Phosphate
 
Summary, etc. Design of nitrate and phosphate carrying molecular scaffolds is significant in various industrial sectors. Motivated towards this interesting field, herein a combined experimental-DFT study of zeolite-A is reported. The sorption efficiency of this complex framework towards nitrate and phosphate ion has been analyzed. The implications of surface medication, change in pH and temperature upon the property of ion adsorption/absorption have been discussed. An increasing trend in sorption was observed up to pH~7 and up to temperature ~ 40°C. In addition to experimental measure theoretical calculations have also been added to discuss the optimal frame work of the zeolite using Stuttgart-Dresden (SDD) basis set and WB97XD as functional. Molecular simulations involving spectroscopic and electrostatic potential determination were computed after optimization. A combined experimental and theoretical thermodynamic study has also been the active part of the study. From the study it may be established that the experimental results are in good agreement with the DFT based speculations.
 
Publication, Distribution, Etc. Indian Journal of Chemistry -Section A (IJCA)
2020-10-06 11:19:13
 
Electronic Location and Access application/pdf
http://op.niscair.res.in/index.php/IJCA/article/view/23470
 
Data Source Entry Indian Journal of Chemistry -Section A (IJCA); ##issue.vol## 59, ##issue.no## 7 (2020): INDIAN JOURNAL OF CHEMISTRY- SECTION A
 
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Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJCA/article/download/23470/465476451
 
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