Arsenate and Arsenite Reaction Kinetics with Ferric Hydroxides Using Quantum Chemical Calculations
The knowledge of the mechanism involved in the process of adsorption and desorption of arsenate and arsenite with ferric hydroxides is important to address the water toxicity problems and to tackle the adverse effect of these substances in nature. An essential outcome of previous studies on the kine...
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Uralʹskij federalʹnyj universitet imeni pervogo Prezidenta Rossii B.N. Elʹcina
2018-10-01
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| Series: | Chimica Techno Acta |
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| Online Access: | https://chimicatechnoacta.ru/article/view/3463 |
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| author | Cijin J. George Sougata Santra G. V. Zyryanov Kousik Giri |
| author_facet | Cijin J. George Sougata Santra G. V. Zyryanov Kousik Giri |
| author_sort | Cijin J. George |
| collection | DOAJ |
| description | The knowledge of the mechanism involved in the process of adsorption and desorption of arsenate and arsenite with ferric hydroxides is important to address the water toxicity problems and to tackle the adverse effect of these substances in nature. An essential outcome of previous studies on the kinetics of the arsenate adsorption on aluminum and iron oxide was that the adsorption is a two-phase (bi-phase) process. Quantum mechanical calculations using density functional theory were used to determine the thermodynamic variables governing the adsorption process to get an insight into the stability of the complexes formed. The previous investigation showed that the positively charged ferric hydroxide cluster had better stability at neutral pH. The chemisorbed charged monodentate complexes had Gibbs free energy of reaction -55.97 kcal/mol where the bidentate complex formation had Gibbs free energy of reaction -62.55 kcal/mol. The bidentate complex having a negative charge had more Gibbs free energy of reaction compared to uncharged one. The results of the study indicate that Gibbs free energy for the reaction has a significant role in controlling the kinetics of the adsorption and sorption process of arsenate on ferric hydroxide clusters. |
| format | Article |
| id | doaj-art-8340879c3c8440659de3e9cdb79bb5f1 |
| institution | Kabale University |
| issn | 2411-1414 |
| language | English |
| publishDate | 2018-10-01 |
| publisher | Uralʹskij federalʹnyj universitet imeni pervogo Prezidenta Rossii B.N. Elʹcina |
| record_format | Article |
| series | Chimica Techno Acta |
| spelling | doaj-art-8340879c3c8440659de3e9cdb79bb5f12024-12-25T09:36:53ZengUralʹskij federalʹnyj universitet imeni pervogo Prezidenta Rossii B.N. ElʹcinaChimica Techno Acta2411-14142018-10-015314414910.15826/chimtech.2018.5.03.032832Arsenate and Arsenite Reaction Kinetics with Ferric Hydroxides Using Quantum Chemical CalculationsCijin J. George0Sougata Santra1G. V. Zyryanov2Kousik Giri3Department of Computational Sciences, Central University of Punjab, Bathinda, PunjabDepartment of Organic and Biomolecular Chemistry, Chemical Engineering Institute, Ural Federal University, EkaterinburgUral Federal University, I. Ya. Postovskiy Institute of Organic Synthesis, EkaterinburgDepartment of Computational Sciences, Central University of Punjab, Bathinda, PunjabThe knowledge of the mechanism involved in the process of adsorption and desorption of arsenate and arsenite with ferric hydroxides is important to address the water toxicity problems and to tackle the adverse effect of these substances in nature. An essential outcome of previous studies on the kinetics of the arsenate adsorption on aluminum and iron oxide was that the adsorption is a two-phase (bi-phase) process. Quantum mechanical calculations using density functional theory were used to determine the thermodynamic variables governing the adsorption process to get an insight into the stability of the complexes formed. The previous investigation showed that the positively charged ferric hydroxide cluster had better stability at neutral pH. The chemisorbed charged monodentate complexes had Gibbs free energy of reaction -55.97 kcal/mol where the bidentate complex formation had Gibbs free energy of reaction -62.55 kcal/mol. The bidentate complex having a negative charge had more Gibbs free energy of reaction compared to uncharged one. The results of the study indicate that Gibbs free energy for the reaction has a significant role in controlling the kinetics of the adsorption and sorption process of arsenate on ferric hydroxide clusters.https://chimicatechnoacta.ru/article/view/3463arsenatearseniteferric hydroxidesdft-calculations |
| spellingShingle | Cijin J. George Sougata Santra G. V. Zyryanov Kousik Giri Arsenate and Arsenite Reaction Kinetics with Ferric Hydroxides Using Quantum Chemical Calculations Chimica Techno Acta arsenate arsenite ferric hydroxides dft-calculations |
| title | Arsenate and Arsenite Reaction Kinetics with Ferric Hydroxides Using Quantum Chemical Calculations |
| title_full | Arsenate and Arsenite Reaction Kinetics with Ferric Hydroxides Using Quantum Chemical Calculations |
| title_fullStr | Arsenate and Arsenite Reaction Kinetics with Ferric Hydroxides Using Quantum Chemical Calculations |
| title_full_unstemmed | Arsenate and Arsenite Reaction Kinetics with Ferric Hydroxides Using Quantum Chemical Calculations |
| title_short | Arsenate and Arsenite Reaction Kinetics with Ferric Hydroxides Using Quantum Chemical Calculations |
| title_sort | arsenate and arsenite reaction kinetics with ferric hydroxides using quantum chemical calculations |
| topic | arsenate arsenite ferric hydroxides dft-calculations |
| url | https://chimicatechnoacta.ru/article/view/3463 |
| work_keys_str_mv | AT cijinjgeorge arsenateandarsenitereactionkineticswithferrichydroxidesusingquantumchemicalcalculations AT sougatasantra arsenateandarsenitereactionkineticswithferrichydroxidesusingquantumchemicalcalculations AT gvzyryanov arsenateandarsenitereactionkineticswithferrichydroxidesusingquantumchemicalcalculations AT kousikgiri arsenateandarsenitereactionkineticswithferrichydroxidesusingquantumchemicalcalculations |