HIGHLIGHTS
SUMMARY
Experimental observations and theoretical calculations elucidate that such Ni sites in "Ni2-S1" center distinctly accelerate the water activation kinetics, while the S site readily captures the H atom as the optimal HER active_site, boosting the whole HER activity. As shown in Fig 1a, b, two layered-pillared NiBDC and S-NiBDC models are constructed, in which the Ni atoms are coordinated with BDC organic linkers to form NiBDC structure, while partial BDC ligands are replaced by 1,4-benzenedimethanethiol (BDMT) with sulfhydryl groups to connect with Ni centers for forming S-NiBDC structure . . .
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