Coupling Solid-State NMR with GIPAW ab Initio Calculations in Metal Hydrides and Borohydrides

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• 作者：Federico Franco ; Marcello Baricco ; Michele R. Chierotti ; Roberto Gobetto ; Carlo Nervi
• 刊名：The Journal of Physical Chemistry C
• 出版年：2013
• 出版时间：May 16, 2013
• 年：2013
• 卷：117
• 期：19
• 页码：9991-9998
• 全文大小：319K
• 年卷期：v.117,no.19(May 16, 2013)
• ISSN：1932-7455

文摘

An integrated experimental鈥搕heoretical approach for the solid-state NMR investigation of a series of hydrogen-storage materials is illustrated. Seven experimental room-temperature structures of groups I and II metal hydrides and borohydrides, namely, NaH, LiH, NaBH₄, MgH₂, CaH₂, Ca(BH₄)₂, and LiBH₄, were computationally optimized. Periodic lattice calculations were performed by means of the plane-wave method adopting the density functional theory (DFT) generalized gradient approximation (GGA) with the Perdew鈥揃urke鈥揈rnzerhof (PBE) functional as implemented in the Quantum ESPRESSO package. Projector augmented wave (PAW), including the gauge-including projected augmented-wave (GIPAW), methods for solid-state NMR calculations were used adopting both Rappe鈥揜abe鈥揔axiras鈥揓oannopoulos (RRKJ) ultrasoft pseudopotentials and new developed pseudopotentials. Computed GIPAW chemical shifts were critically compared with the experimental ones. A good agreement between experimental and computed multinuclear chemical shifts was obtained.