Adsorption of two pesticides on a clay surface: a theoretical study
Autor(a) principal: | |
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Data de Publicação: | 2012 |
Outros Autores: | , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
Texto Completo: | http://hdl.handle.net/10174/7924 |
Resumo: | The contamination of water resources with many organic xenobiotic compounds poses a challenge to environmental sciences and technologies [1]. Although in many cases these contaminants are present only in small concentrations, the large variety of such compounds (some of which are classified as priority pollutants) is a matter of concern. Adsorption, alone or as part of a more complex water or wastewater treatment process, has been seen as playing a very important role in the removal of many of these pollutants [2]. In this regard, the choice of adsorbent materials is crucial, which requires an understanding of the details involved in the adsorption of more or less complex organic molecules by a variety of surfaces of different types. In addition to laboratory studies, computational studies may be valuable in this study [3]. MCPA (2-methyl-4-chlorophenoxyacetic acid, a herbicide) and Clofibric acid (2-(4-chlorophenoxy)-2-methylpropanoic, the metabolite of a pharmaceutical, clofibrate, and also a herbicide) are two phenoxy acids that differ only slightly in their structures. However, a quite distinct behavior in adsorption phenomena on clay materials has been observed in past studies [4]. By relating those differences with the molecules' structural features through atomistic computational studies, some insight may be gained into the respective adsorption processes of this type of compounds. In the present work quantum chemical calculations at density functional theory level have been performed to study the adsorption of MCPA and Clofibric acid by a clay surface model. Since hydration plays an important role for the adsorption process of these species, solvent effects were considered by inclusion of water molecules explicitly into the quantum chemical calculations. The deprotonated negatively charged species were found to strongly interact with the surface and the distinct behavior of both species upon adsorption was compared with experimental evidences. |
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Adsorption of two pesticides on a clay surface: a theoretical studyClay mineralsClofibric acidMCPAMuscoviteDFTAdsorptionThe contamination of water resources with many organic xenobiotic compounds poses a challenge to environmental sciences and technologies [1]. Although in many cases these contaminants are present only in small concentrations, the large variety of such compounds (some of which are classified as priority pollutants) is a matter of concern. Adsorption, alone or as part of a more complex water or wastewater treatment process, has been seen as playing a very important role in the removal of many of these pollutants [2]. In this regard, the choice of adsorbent materials is crucial, which requires an understanding of the details involved in the adsorption of more or less complex organic molecules by a variety of surfaces of different types. In addition to laboratory studies, computational studies may be valuable in this study [3]. MCPA (2-methyl-4-chlorophenoxyacetic acid, a herbicide) and Clofibric acid (2-(4-chlorophenoxy)-2-methylpropanoic, the metabolite of a pharmaceutical, clofibrate, and also a herbicide) are two phenoxy acids that differ only slightly in their structures. However, a quite distinct behavior in adsorption phenomena on clay materials has been observed in past studies [4]. By relating those differences with the molecules' structural features through atomistic computational studies, some insight may be gained into the respective adsorption processes of this type of compounds. In the present work quantum chemical calculations at density functional theory level have been performed to study the adsorption of MCPA and Clofibric acid by a clay surface model. Since hydration plays an important role for the adsorption process of these species, solvent effects were considered by inclusion of water molecules explicitly into the quantum chemical calculations. The deprotonated negatively charged species were found to strongly interact with the surface and the distinct behavior of both species upon adsorption was compared with experimental evidences.ISSHAC-8: Eighth International Symposium - Effects of Surface Heterogeneity in Adsorption and Catalysis on Solids2013-01-29T15:27:16Z2013-01-292012-08-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10174/7924http://hdl.handle.net/10174/7924engJ. P. Prates Ramalho, A. V. Dordio and A. J. Palace Carvalho, "Adsorption of two pesticides on a clay surface: a theoretical study", poster presented at the "ISSHAC-8: Eighth International Symposium - Effects of Surface Heterogeneity in Adsorption and Catalysis on Solids", Krakow, Poland, August 2012.jpcar@uevora.ptavbd@uevora.ptajpalace@uevora.pt305Ramalho, J.P. PratesDordio, A. V.Carvalho, A. J. Palaceinfo:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2024-01-03T18:48:41Zoai:dspace.uevora.pt:10174/7924Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T01:02:24.463785Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse |
dc.title.none.fl_str_mv |
Adsorption of two pesticides on a clay surface: a theoretical study |
title |
Adsorption of two pesticides on a clay surface: a theoretical study |
spellingShingle |
Adsorption of two pesticides on a clay surface: a theoretical study Ramalho, J.P. Prates Clay minerals Clofibric acid MCPA Muscovite DFT Adsorption |
title_short |
Adsorption of two pesticides on a clay surface: a theoretical study |
title_full |
Adsorption of two pesticides on a clay surface: a theoretical study |
title_fullStr |
Adsorption of two pesticides on a clay surface: a theoretical study |
title_full_unstemmed |
Adsorption of two pesticides on a clay surface: a theoretical study |
title_sort |
Adsorption of two pesticides on a clay surface: a theoretical study |
author |
Ramalho, J.P. Prates |
author_facet |
Ramalho, J.P. Prates Dordio, A. V. Carvalho, A. J. Palace |
author_role |
author |
author2 |
Dordio, A. V. Carvalho, A. J. Palace |
author2_role |
author author |
dc.contributor.author.fl_str_mv |
Ramalho, J.P. Prates Dordio, A. V. Carvalho, A. J. Palace |
dc.subject.por.fl_str_mv |
Clay minerals Clofibric acid MCPA Muscovite DFT Adsorption |
topic |
Clay minerals Clofibric acid MCPA Muscovite DFT Adsorption |
description |
The contamination of water resources with many organic xenobiotic compounds poses a challenge to environmental sciences and technologies [1]. Although in many cases these contaminants are present only in small concentrations, the large variety of such compounds (some of which are classified as priority pollutants) is a matter of concern. Adsorption, alone or as part of a more complex water or wastewater treatment process, has been seen as playing a very important role in the removal of many of these pollutants [2]. In this regard, the choice of adsorbent materials is crucial, which requires an understanding of the details involved in the adsorption of more or less complex organic molecules by a variety of surfaces of different types. In addition to laboratory studies, computational studies may be valuable in this study [3]. MCPA (2-methyl-4-chlorophenoxyacetic acid, a herbicide) and Clofibric acid (2-(4-chlorophenoxy)-2-methylpropanoic, the metabolite of a pharmaceutical, clofibrate, and also a herbicide) are two phenoxy acids that differ only slightly in their structures. However, a quite distinct behavior in adsorption phenomena on clay materials has been observed in past studies [4]. By relating those differences with the molecules' structural features through atomistic computational studies, some insight may be gained into the respective adsorption processes of this type of compounds. In the present work quantum chemical calculations at density functional theory level have been performed to study the adsorption of MCPA and Clofibric acid by a clay surface model. Since hydration plays an important role for the adsorption process of these species, solvent effects were considered by inclusion of water molecules explicitly into the quantum chemical calculations. The deprotonated negatively charged species were found to strongly interact with the surface and the distinct behavior of both species upon adsorption was compared with experimental evidences. |
publishDate |
2012 |
dc.date.none.fl_str_mv |
2012-08-01T00:00:00Z 2013-01-29T15:27:16Z 2013-01-29 |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://hdl.handle.net/10174/7924 http://hdl.handle.net/10174/7924 |
url |
http://hdl.handle.net/10174/7924 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
J. P. Prates Ramalho, A. V. Dordio and A. J. Palace Carvalho, "Adsorption of two pesticides on a clay surface: a theoretical study", poster presented at the "ISSHAC-8: Eighth International Symposium - Effects of Surface Heterogeneity in Adsorption and Catalysis on Solids", Krakow, Poland, August 2012. jpcar@uevora.pt avbd@uevora.pt ajpalace@uevora.pt 305 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.publisher.none.fl_str_mv |
ISSHAC-8: Eighth International Symposium - Effects of Surface Heterogeneity in Adsorption and Catalysis on Solids |
publisher.none.fl_str_mv |
ISSHAC-8: Eighth International Symposium - Effects of Surface Heterogeneity in Adsorption and Catalysis on Solids |
dc.source.none.fl_str_mv |
reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação instacron:RCAAP |
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Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
instacron_str |
RCAAP |
institution |
RCAAP |
reponame_str |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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1799136508274278400 |