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2023 (English)In: International journal of hydrogen energy, ISSN 0360-3199, E-ISSN 1879-3487, Vol. 48, no 50, p. 19153-19159Article in journal (Refereed) Published
Abstract [en]
Doping can modify the properties of metal hydrogen storage materials significantly. Currently, the metal doping is a frequent strategy, while the non-metal cation doping has not been examined extensively so far. In this study, the effects of NH4+ doping on the hydrogen storage properties of different metal hydrides, including TiH2, Ti0·25V0·25Nb0·25Zr0·25H2, Ti0·5V0·5H2 and VH2, are investigated by first-principles calculations. It is found that the NH4+ presents a good affinity for metal hydrides and the NH4+ incorporation leads to charge redistribution and formation of dihydrogen bond. Furthermore, the NH4+ doping in metal hydrides is favorable for enhancing the hydrogen storage capacity and decreasing the thermal stability simultaneously. The possible reason for the NH4+ doping induced destabilization in metal hydrides is the relatively weak interaction between NH4+ and hydrogen atoms.
Place, publisher, year, edition, pages
Elsevier Ltd, 2023
Keywords
First-principles calculation, Hydrogen storage, Metal hydrides, NH 4 +, Thermal stability
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:kth:diva-330958 (URN)10.1016/j.ijhydene.2023.01.348 (DOI)001013100300001 ()2-s2.0-85148723976 (Scopus ID)
Note
QC 20230707
2023-07-072023-07-072023-09-05Bibliographically approved