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

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)

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

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^®. 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.

Translated title of the contribution	Comportamiento de especies iónicas en PEI sulfonado usando simulaciones DFT: Un estudio para determinar la conductividad iónica
Original language	English
Pages (from-to)	17332-17337
Number of pages	6
Journal	International Journal of Hydrogen Energy
Volume	40
Issue number	48
DOIs	https://doi.org/10.1016/j.ijhydene.2015.07.096
State	Published - 28 Dec 2015

Keywords

DFT theory
Ion conductivity
Sulfonated poly (ether imide)

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1016/j.ijhydene.2015.07.096

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

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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DO - 10.1016/j.ijhydene.2015.07.096

M3 - Artículo

AN - SCOPUS:84958079705

SN - 0360-3199

VL - 40

SP - 17332

EP - 17337

JO - International Journal of Hydrogen Energy

JF - International Journal of Hydrogen Energy

IS - 48

ER -

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

Abstract

Keywords

UN SDGs

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