RT Journal Article
T1 Modelling proton transfer in [HEIM][TFSI] ionic liquid
A1 Otero Lema, Martín
A1 Goloviznina, Kateryna
A1 Varela Cabo, Luis Miguel
A1 Salanne, Mathieu
A1 Montes-Campos, Hadrián
A1 Serva, Alessandra
K1 Proton transfer
K1 Protic ionic liquids
K1 Molecular dynamics
K1 Neural network force field
K1 Polarizable force field
AB Protic ionic liquids, PILs, are promising materials for energy storage applications, in part due to their ability to decouple proton transport from ion diffusion. In this work, we model the proton transfer mechanism in 1-ethylimidazolium bis(trifluoromethanesulfonyl)imide ([HEIM][TFSI]) IL by means of Neural Network Force Field simulations. The latter are combined with classical polarizable molecular dynamics simulations to explore the structure and dynamics of the fully ionized system and Density Functional Theory calculations to estimate the energy barriers for the different proton transfer reactions. Our results show that proton transfer is indeed possible when doping the ionic liquid with an excess of deprotonated cations, but not with an excess of protonated anions. We highlight the importance of the formation of dimers between donor and acceptor species for the reaction to occur, and we identify the main driving factor for the reaction to be the energy cost for reaching a suitable coordination environment and form such dimers, which is higher than that for the transfer reaction.
PB Elsevier
YR 2025
FD 2025-08-15
LK https://hdl.handle.net/10347/43334
UL https://hdl.handle.net/10347/43334
LA eng
NO Materials Today Energy Volume 53, October 2025, 102018
NO The financial support of the Spanish Ministry of Science and Innovation (PID2021-126148NA- I00 funded by MICIU/AEI/10.13039/501100011033/FEDER, UE) is gratefully acknowledged. This work was funded by the Xunta de Galicia (GRC ED431C 2024/06). M. O. L. thanks the Xunta de Galicia for his “Axudas de apoio á etapa predoutoral” grant (ED481A 2022/236). This work was done within the framework of project HI_MOV – “Corredor Tecnológico Transfronterizo de Movilidad con Hidrógeno Renovable”, with reference 0160_HI_MOV_1_E, co-financed by the European Regional Development fund (ERDF), in the scope of Interreg VI A Spain – Portugal Cooperation Program (POCTEP) 2021–2027. This work is part of the project CNS2023-144785, funded by MICIU/AEI/10.13039/501100011033 and the European Union “NextGenerationEU”/PRTR. H. M. C. thanks the USC for his “Convocatoria de Recualificación do Sistema Universitario Español-Margarita Salas” postdoctoral grant under the “Plan de Recuperación Transformación” program funded by the Spanish Ministry of Universities with European Union's NextGenerationEU funds. The authors acknowledge HPC resources granted by GENCI, France (resources of IDRIS, Grant No. 2023-A0140910463).
DS Minerva
RD 27 abr 2026