TY - GEN
T1 - The DFT studies on a novel hydrogen storage material Mg12Ni6-xCrx(x=0,1)
AU - Liu, Ying
AU - Meng, Ling Peng
AU - Zheng, Shi Jun
AU - Zhang, Shao Wen
PY - 2014
Y1 - 2014
N2 - The structural, electronic and thermodynamics stability properties of the new hydrogen storage materials Mg12Ni6-xCrx(x=0,1) are analyzed based on the density functional theory (DFT). The enthalpy of hydride formation of Mg-Ni alloys is -65.07kJ/mol (H2). For a small range of Cr doping, the enthalpy of hydride formation of the Mg-Ni-Cr system is -54.99 kJ/mol(H2), widely accepted as considerable value for applications. The thermodynamics properties of Mg12Ni6-xCrx(x=0,1)H2(x=0,1) are expected to be improved by addition of Cr elements. This study is very important for the actual application.
AB - The structural, electronic and thermodynamics stability properties of the new hydrogen storage materials Mg12Ni6-xCrx(x=0,1) are analyzed based on the density functional theory (DFT). The enthalpy of hydride formation of Mg-Ni alloys is -65.07kJ/mol (H2). For a small range of Cr doping, the enthalpy of hydride formation of the Mg-Ni-Cr system is -54.99 kJ/mol(H2), widely accepted as considerable value for applications. The thermodynamics properties of Mg12Ni6-xCrx(x=0,1)H2(x=0,1) are expected to be improved by addition of Cr elements. This study is very important for the actual application.
KW - Crystal structure
KW - Density functional theory
KW - Electron structures
KW - Hydrogen storage materials
UR - http://www.scopus.com/inward/record.url?scp=84887562354&partnerID=8YFLogxK
U2 - 10.4028/www.scientific.net/AMM.457-458.181
DO - 10.4028/www.scientific.net/AMM.457-458.181
M3 - Conference contribution
AN - SCOPUS:84887562354
SN - 9783037859247
T3 - Applied Mechanics and Materials
SP - 181
EP - 184
BT - Frontiers of Mechanical Engineering and Materials Engineering II
T2 - 2013 2nd International Conference on Frontiers of Mechanical Engineering and Materials Engineering, MEME 2013
Y2 - 12 October 2013 through 13 October 2013
ER -