As one of the environmentally friendly technologies for preparation of renewable energy to utilize solar energy,photocatalytic decomposition of water into hydrogen has been extensively studied.
The ground state of stoichiometric B2 FeAI has been controversial for decades in the literature,and the present first principles calculation is dedicated to have a systematic study of B2 FeAI with non
From first-principles calculations,we proposed a silicon germanide(SiGe)analog of silicene.This SiGe monolayer is stable and free from imaginary frequency in the phonon spectrum.
Using model analysis and first-principles calculations,we have performed a systematic investigation on the passivants effect on the structural stabilities of SixGe1-x nanowires.With various passivants
On the basis of first-principles density functional calculations,the present study sheds theoretical insight on ultrathin carbon nanotube and hydrogenated ultrathin carbon nanotube(UCNT and HUCNT)for
Among many candidates of semiconductor photocatalyst,titania(Ti02)has become the most investigated one for overall water splitting for hydrogen production,due to its outstanding chemical stability,low