Hydrogen flux of BCC and FCC PdCuAg membranes

Effects of low dimensionality on electronic structure and thermoelectric properties of bismuth

“…20,21 The calculations are performed in a plane-wave basis with the projector-augmented wave (PAW) method. [22][23][24] The local density approximation (LDA) with the inclusion of spinorbit coupling (SOC) is employed for the exchange and correlation functions, 25,26 which has been successfully used in electronic structure calculation of the A7 structure of Bi and bismuth monolayer in the literature. 12,[27][28][29] The b-bismuth monolayer with a rhombic lattice containing two bismuth atoms shown in Fig.…”

Hydrogen solubility and diffusivity at Σ3 grain boundary of PdCu

“…The present rst principles calculation is therefore executed to have a comparative study of fundamental inuence of GB on hydrogen solubility of PdCu phases. Accordingly, the binding energy (E b ) and zero point energy (ZPE) of hydrogen at S3 GB of PdCu could be calculated as follows: 38,40,42…”

“…7,10,11,13 As to hydrogen diffusion in PdCu membranes, the reported experimental results are mainly concentrated on the polycrystalline phases, [19][20][21][22][24][25][26][27][28][29][30][31][32][33][34][35]37,39 while the theoretical investigations are all related to single crystals. 17,23,36,38,[40][41][42] It is therefore of importance to nd out the effect of GB on hydrogen diffusion of PdCu by means of rst principles calculation. According to lattice symmetry, the BCC S3 (112) and FCC S3 (111) GBs of PdCu have eight and seven hydrogen diffusion paths, respectively, which are shown clearly in Fig.…”