0000000000479600
AUTHOR
Q. Fu
Density functional theory based screening of ternary alkali-transition metal borohydrides: a computational material design project.
We present a computational screening study of ternary metal borohydrides for reversible hydrogen storage based on density functional theory. We investigate the stability and decomposition of alloys containing 1 alkali metal atom, Li, Na, or K M1; and 1 alkali, alkaline earth or 3d / 4d transition metal atom M2 plus two to five BH4 groups, i.e., M1M2BH42‐5, using a number of model structures with trigonal, tetrahedral, octahedral, and free coordination of the metal borohydride complexes. Of the over 700 investigated structures, about 20 were predicted to form potentially stable alloys with promising decomposition energies. The M1Al/ Mn/ FeBH44, Li/ NaZnBH43, and Na/ KNi/ CoBH43 alloys are …
The complete genome sequence of a 45,000 year old modern human from Western Siberia
Wepresent the high-quality genome sequence of a 45,000-year-old modern human male from Siberia. This individual derives from a population that lived before¿or simultaneously with¿the separation of the populations in western and eastern Eurasia and carries a similar amount of Neanderthal ancestry as present-day Eurasians. However, the genomic segments of Neanderthal ancestry are substantially longer than those observed in present-day individuals, indicating that Neanderthal gene flow into the ancestors of this individual occurred 7,000¿13,000 years before he lived. We estimate an autosomal mutation rate of 0.4 x 10-9 to 0.6x10-9 per site per year, a Y chromosomal mutation rate of 0.7x10-9 to…