Behavior of ionic species in sulfonated PEI using DFT simulations: A study to determine ionic conductivity

E. López-Chávez; Y. Peña-Castañeda; J. Martínez-Magadán; G. González-García; F. Castillo-Alvarado; J. Díaz-Góngora

doi:10.1016/j.ijhydene.2015.07.096

Behavior of ionic species in sulfonated PEI using DFT simulations: A study to determine ionic conductivity

Título traducido de la contribución: Comportamiento de especies iónicas en PEI sulfonado usando simulaciones DFT: Un estudio para determinar la conductividad iónica

E. López-Chávez, Y. Peña-Castañeda, J. Martínez-Magadán, G. González-García, F. Castillo-Alvarado, J. Díaz-Góngora

Escuela Superior de Física y Matemáticas (ESFM)

Producción científica: Contribución a una revista › Artículo › revisión exhaustiva

4 Citas (Scopus)

Resumen

Compared with internal combustion engines, PEMFC are able to operate without polluting emissions. Increasing the operating temperature of the FC above 100 °C is one of the major objectives in this field as it would facilitate the commercial development of electric vehicles powered by fuel cells. To achieve this objective, it is important to develop new types of membranes to replace Nafion^®. The poly (ether imide) sulfonated are presented as a new alternative in order to use as an electrolyte in PEMFC. In this work, DFT theory has been used to study the interaction between ionic species charged of hydrogen as hydroxyl ((OH)^-) or hydronium ((H₃O)⁺) and sulfonated poly (ether imide). The analysis of molecular reactivity through frontier MO (HOMO and LUMO) allows determine the mechanism of ionic conductivity which takes place over the polymeric membrane. This study is addressed to improve the efficient of PEM fuel cells.

Título traducido de la contribución	Comportamiento de especies iónicas en PEI sulfonado usando simulaciones DFT: Un estudio para determinar la conductividad iónica
Idioma original	Inglés
Páginas (desde-hasta)	17332-17337
Número de páginas	6
Publicación	International Journal of Hydrogen Energy
Volumen	40
N.º	48
DOI	https://doi.org/10.1016/j.ijhydene.2015.07.096
Estado	Publicada - 28 dic. 2015

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abstract = "Compared with internal combustion engines, PEMFC are able to operate without polluting emissions. Increasing the operating temperature of the FC above 100 °C is one of the major objectives in this field as it would facilitate the commercial development of electric vehicles powered by fuel cells. To achieve this objective, it is important to develop new types of membranes to replace Nafion{\textregistered}. The poly (ether imide) sulfonated are presented as a new alternative in order to use as an electrolyte in PEMFC. In this work, DFT theory has been used to study the interaction between ionic species charged of hydrogen as hydroxyl ((OH)-) or hydronium ((H3O)+) and sulfonated poly (ether imide). The analysis of molecular reactivity through frontier MO (HOMO and LUMO) allows determine the mechanism of ionic conductivity which takes place over the polymeric membrane. This study is addressed to improve the efficient of PEM fuel cells.",

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T2 - A study to determine ionic conductivity

AU - López-Chávez, E.

AU - Peña-Castañeda, Y.

AU - Martínez-Magadán, J.

AU - González-García, G.

AU - Castillo-Alvarado, F.

AU - Díaz-Góngora, J.

PY - 2015/12/28

Y1 - 2015/12/28

N2 - Compared with internal combustion engines, PEMFC are able to operate without polluting emissions. Increasing the operating temperature of the FC above 100 °C is one of the major objectives in this field as it would facilitate the commercial development of electric vehicles powered by fuel cells. To achieve this objective, it is important to develop new types of membranes to replace Nafion®. The poly (ether imide) sulfonated are presented as a new alternative in order to use as an electrolyte in PEMFC. In this work, DFT theory has been used to study the interaction between ionic species charged of hydrogen as hydroxyl ((OH)-) or hydronium ((H3O)+) and sulfonated poly (ether imide). The analysis of molecular reactivity through frontier MO (HOMO and LUMO) allows determine the mechanism of ionic conductivity which takes place over the polymeric membrane. This study is addressed to improve the efficient of PEM fuel cells.

AB - Compared with internal combustion engines, PEMFC are able to operate without polluting emissions. Increasing the operating temperature of the FC above 100 °C is one of the major objectives in this field as it would facilitate the commercial development of electric vehicles powered by fuel cells. To achieve this objective, it is important to develop new types of membranes to replace Nafion®. The poly (ether imide) sulfonated are presented as a new alternative in order to use as an electrolyte in PEMFC. In this work, DFT theory has been used to study the interaction between ionic species charged of hydrogen as hydroxyl ((OH)-) or hydronium ((H3O)+) and sulfonated poly (ether imide). The analysis of molecular reactivity through frontier MO (HOMO and LUMO) allows determine the mechanism of ionic conductivity which takes place over the polymeric membrane. This study is addressed to improve the efficient of PEM fuel cells.

KW - DFT theory

KW - Ion conductivity

KW - Sulfonated poly (ether imide)

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SN - 0360-3199

VL - 40

SP - 17332

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JO - International Journal of Hydrogen Energy

JF - International Journal of Hydrogen Energy

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ER -

Behavior of ionic species in sulfonated PEI using DFT simulations: A study to determine ionic conductivity

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