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First-principles study of the interactions of hydrogen with low-index surfaces of PdCu ordered alloy
PdCu catalysts play a key role in several hydrogen-involved processes. Among these reactions, the interaction of hydroge......
Earth-abundant photovoltaic semiconductor NaSbS2 in the rocksalt-derived structure: A first-principl
NaSbS2 was recently proposed as a novel photovoltaic semiconductor with earth-abundant component elements, but its funda......
采用基于密度泛函理论的第一性原理,计算了 Pt-Ir-M(M=Mo, Y, Zr)合金中可能存在的各种合金相,讨论其合金相的稳定性。结果表明,在同......
A series of CdS nanoparticles with different surfaces were prepared by colloidal chemical method and reverse micelle met......

