Effect of sulfur concentration on structural, elastic and electronic properties of molybdenum sulfides from first-principles

The structural, mechanical, and thermodynamic properties of B2‐type TMZr (TM = Ru, Mo, Rh, Os, and Re) compounds from first‐principles calculations

“…Naturally, the mechanical properties of high‐temperature materials are estimated by the stress‐strain method . Here, the mechanical properties of TMZr compounds were estimated by the elastic modulus: bulk modulus, shear modulus, and Young's modulus .…”

“…Naturally, the mechanical properties of high-temperature materials are estimated by the stress-strain method. [44][45][46] Here, the mechanical properties of TMZr compounds were estimated by the elastic modulus: bulk modulus, shear modulus, and Young's modulus. [47,48] The bulk modulus and shear modulus of TMZr compounds are calculated by the Voigt-Reuss-Hill (VRH) approximation.…”

Exploring the novel structure, transportable capacity and thermodynamic properties of TiH 2 hydrogen storage material

“…[1][2][3][4][5][6][7][8] It is well known that the metal dihydrides are attractive hydrogen storage materials because of their renewable, low cost, excellent deformation resistance, etc. [9][10][11][12][13][14][15] Some noble metal hydrides have been investigated due to the good chemical stability and excellent catalytic activity. [16][17][18][19][20] For example, the Pt-Ru catalyst shows high hydrogen generation rate.…”

“…With the rapid growth of world energy requirement, a big challenge is to explore the light, safe, high energy density and environmental friendly energy sources for meeting the future energy market . It is well known that the metal dihydrides are attractive hydrogen storage materials because of their renewable, low cost, excellent deformation resistance, etc . Some noble metal hydrides have been investigated due to the good chemical stability and excellent catalytic activity .…”

Insulator-to-metal transition of lithium–sulfur battery

“…Lithium-sulfurs (Li-S) are now applied in solid-state secondary batteries. [1][2][3][4][5][6] In particular, the theoretical capacity and theoretical specic energy of lithium-sulfurs are up to 1675 mA h g À1 and 2600 W h kg À1 , respectively. 7,8 However, the insulating nature of lithium-sulfur markedly reduces the electrochemical reaction dynamics and weakens the overall energy efficiency due to the low Li-ion diffusivity rate.…”