Effects of double substitution on MgH 2 hydrogen storage properties: An Ab initio study
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2017.11.083
Abstract: Abstract Using Ab-initio calculations, we investigate the destabilizing effects of co-doped MgH 2 with Li and TM (Sc, Ti, V, Cr, Y, Zr, Nb, Mo). The calculations are performed using the all-electron full-potential local-orbital minimum-basis… read more here.
Keywords: substitution mgh; mgh; double substitution; heat formation ... See more keywords
Balancing good oxygen balance and high heat of formation by incorporating of -C(NO2)2F Moiety and Tetrazole into Furoxan block
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2020.128934
Abstract: Abstract It is of great significance to balance energy capability and molecular stability via structural modulation. By combining of oxygen-rich fluorodinitromethyl moiety and nitrogen-rich tetrazole ring, a superior energetic material, 3-(1H-tetrazol-5-yl)-4-fluorodinitromethylfuroxan (FTFO), was synthesized and… read more here.
Keywords: oxygen; oxygen balance; high heat; good oxygen ... See more keywords
On the heat of formation of ye'elimite Ca4Al6O12.SO4 using density functional theory
Sign Up to like & getrecommendations! Published in 2019 at "Advances in Cement Research"
DOI: 10.1680/jadcr.18.00128
Abstract: The heat of formation of ye'elimite Ca4Al6O12.SO4 was calculated using density functional theory (DFT). The crystallographic ground state of ye'elimite is the orthorhombic Pcc2 modification in agre... read more here.
Keywords: elimite ca4al6o12; density functional; heat formation; ca4al6o12 so4 ... See more keywords