An integrated experimental-theoretical 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, CaH 2, 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-Burke-Ernzerhof (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-Rabe-Kaxiras-Joannopoulos (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.

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

FRANCO, FEDERICO;BARICCO, Marcello;CHIEROTTI, Michele Remo;GOBETTO, Roberto;NERVI, Carlo
2013-01-01

Abstract

An integrated experimental-theoretical 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, CaH 2, 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-Burke-Ernzerhof (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-Rabe-Kaxiras-Joannopoulos (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.
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9991
9998
Federico Franco; Marcello Baricco; Michele R. Chierotti; Roberto Gobetto; Carlo Nervi
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2318/133378
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