The effects of hydrostatic pressure on MBH4 (M = k, na) structures
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In recent decades, a lot of efforts has been spent on investigation of metal borohydrides, which can potentially serve as advanced hydrogen storage materials for mobile applications. In this research, we investigate the structure changes under high pressure of the compounds MBH4 (M = K, Na) as important borohydrides in hydrogen technologies, using ABINIT simulation package based on density functional theory (DFT) and the generalized gradient approximation (GGA). The pressure is in a wide range of 0 GPa to 40 GPa.
Nội dung trích xuất từ tài liệu:
The effects of hydrostatic pressure on MBH4 (M = k, na) structures
Nội dung trích xuất từ tài liệu:
The effects of hydrostatic pressure on MBH4 (M = k, na) structures
Tìm kiếm theo từ khóa liên quan:
Journal of Science and Technology The effects of hydrostatic pressure on MBH4 Hydrostatic pressure on MBH4 Density functional theory The generalized gradient approximationTài liệu liên quan:
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