Substituted heterocycles as new candidates for liquid organic hydrogen carriers: In silico design from DFT calculations

A new set of compounds based on N- and S-heterocycles were investigated through Density Functional Theory (DFT) for their use as liquid organic hydrogen carriers (LOHCs). The hydrogenated forms of these compounds could release hydrogen within the most important technical requirements in mobile and s...

Full description

Autores:

Izquierdo, Rodolfo
Cubillán, Néstor
Guerra, Mayamarú
Rosales, Merlin

Tipo de recurso:

Fecha de publicación:

2021

Institución:

Universidad Tecnológica de Bolívar

Repositorio:

Repositorio Institucional UTB

Idioma:

eng

OAI Identifier:

oai:repositorio.utb.edu.co:20.500.12585/10342

Acceso en línea:

https://hdl.handle.net/20.500.12585/10342
https://doi.org/10.1016/j.ijhydene.2021.02.201

Palabra clave:

Liquid Organic hydrogen carriers (LOHCs)
Heterocycles
Pyrrole
Thiophene
Density functional theory (DFT)
M06-HF
LEMB

Rights

openAccess

License

http://creativecommons.org/licenses/by-nc-nd/4.0/