Structural and dynamic properties of solvated hydroxide and hydronium ions in water from ab initio modeling

Liu, Renxi; Zhang, Chunyi; Liang, Xinyuan; Liu, Jianchuan; Wu, Xifan; Chen, Mohan

doi:10.1063/5.0094944

Title: Structural and dynamic properties of solvated hydroxide and hydronium ions in water from ab initio modeling

Journal Article · Fri Jul 08 00:00:00 EDT 2022 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/5.0094944· OSTI ID:1982388

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Peking University, Beijing (China)
Temple University, Philadelphia, PA (United States)

Predicting the asymmetric structure and dynamics of solvated hydroxide and hydronium in water from ab initio molecular dynamics (AIMD) has been a challenging task. The difficulty mainly comes from a lack of accurate and efficient exchange–correlation functional in elucidating the amphiphilic nature and the ubiquitous proton transfer behaviors of the two ions. By adopting the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation functional in AIMD simulations, we systematically examine the amphiphilic properties, the solvation structures, the electronic structures, and the dynamic properties of the two water ions. In particular, we compare these results to those predicted by the PBE0-TS functional, which is an accurate yet computationally more expensive exchange–correlation functional. We demonstrate that the general-purpose SCAN functional provides a reliable choice for describing the two water ions. Specifically, in the SCAN picture of water ions, the appearance of the fourth and fifth hydrogen bonds near hydroxide stabilizes the pot-like shape solvation structure and suppresses the structural diffusion, while the hydronium stably donates three hydrogen bonds to its neighbors. We apply a detailed analysis of the proton transfer mechanism of the two ions and find the two ions exhibit substantially different proton transfer patterns. In conclusion, our AIMD simulations indicate that hydroxide diffuses more slowly than hydronium in water, which is consistent with the experimental results.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation of China (NSFC); National Science Foundation (NSF)

Grant/Contract Number:: AC02-05CH11231; 12122401; 12074007; DMR-2053195; DMR-1552287

OSTI ID:: 1982388

Journal Information:: Journal of Chemical Physics, Vol. 157, Issue 2; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Structural and dynamic properties of solvated hydroxide and hydronium ions in water from ab initio modeling

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