H-bonding of an NH(3) gas molecule to H(2)O/Pt(111)--A barrier-free path.
نویسندگان
چکیده
Does an OH-flipping barrier hinder H-bond formation between a gas phase molecule and a water monolayer whose free OH ligands point toward a substrate? According to density functional theory calculations for water on Pt(111) the answer is yes, when the molecule is CO or N2, but no when it is NH3. The difference is the relatively strong attraction of the NH3 lone pair to free OH ligands.
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ورودعنوان ژورنال:
- The Journal of chemical physics
دوره 144 5 شماره
صفحات -
تاریخ انتشار 2016