{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Kunisada Y"],"funding":["JST-Mirai Program","Ministry of Education, Culture, Sports, Science and Technology","Japan Society for the Promotion of Science"],"pagination":["13738-13745"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC10975661"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["9(12)"],"pubmed_abstract":["Nanocrystalline titanium nitride (TiN) has been determined to be a promising alternative to noble metal palladium (Pd) for fabricating base membranes for the energy-efficient production of pure hydrogen. However, the mechanism of transport of hydrogen through a TiN membrane remains unclear. In this study, we established an atomistic model of the transport of grain boundary hydride ions through such a membrane. High-resolution transmission electron microscopy and X-ray reflectivity confirmed that a nanocrystalline TiN<sub>1.0</sub> membrane with a (100) preferred growth orientation retained about 4 Å-wide interfacial spaces along its grain boundaries. First-principles calculations based on the density functional theory showed that these grain boundaries allowed the diffusion of interfacial hydride ion defects with very small activation barriers (<12 kJ mol<sup>-1</sup>). This was substantiated by the experiment. In addition, the narrow boundary produced a sieving effect, resulting in a selective H permeation. Both the experimental and theoretical results confirmed that the granular microstructures with the 4 Å-wide interlayer enabled the transition metal nitride to exhibit pronounced hydrogen permeability."],"journal":["ACS omega"],"pubmed_title":["Unveiling the Origin of Fast Hydride Ion Diffusion at Grain Boundaries in Nanocrystalline TiN Membranes."],"pmcid":["PMC10975661"],"funding_grant_id":["JPMJM17E7","18H02066","17K14114"],"pubmed_authors":["Sakaguchi N","Kunisada Y","Habazaki H","Aoki Y","Kura C","Zhu C"],"additional_accession":[]},"is_claimable":false,"name":"Unveiling the Origin of Fast Hydride Ion Diffusion at Grain Boundaries in Nanocrystalline TiN Membranes.","description":"Nanocrystalline titanium nitride (TiN) has been determined to be a promising alternative to noble metal palladium (Pd) for fabricating base membranes for the energy-efficient production of pure hydrogen. However, the mechanism of transport of hydrogen through a TiN membrane remains unclear. In this study, we established an atomistic model of the transport of grain boundary hydride ions through such a membrane. High-resolution transmission electron microscopy and X-ray reflectivity confirmed that a nanocrystalline TiN<sub>1.0</sub> membrane with a (100) preferred growth orientation retained about 4 Å-wide interfacial spaces along its grain boundaries. First-principles calculations based on the density functional theory showed that these grain boundaries allowed the diffusion of interfacial hydride ion defects with very small activation barriers (<12 kJ mol<sup>-1</sup>). This was substantiated by the experiment. In addition, the narrow boundary produced a sieving effect, resulting in a selective H permeation. Both the experimental and theoretical results confirmed that the granular microstructures with the 4 Å-wide interlayer enabled the transition metal nitride to exhibit pronounced hydrogen permeability.","dates":{"release":"2024-01-01T00:00:00Z","publication":"2024 Mar","modification":"2025-04-22T08:19:36.375Z","creation":"2025-04-05T22:30:01.133Z"},"accession":"S-EPMC10975661","cross_references":{"pubmed":["38559931"],"doi":["10.1021/acsomega.3c08277"]}}