Peculiar adsorption induced by strong hydrogen bonds on perfect anatase (0 0 1) surface

Jialu Chen,Alexis Markovits,Ruiqin Zhang

Applied Surface Science（2022）

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摘要

•NH3 adsorbs differently at different coverage on the anatase (001) surface.•Strong hydrogen bonds between the adsorbate and the surface causes surface chemical bond breaking.•A small cell fails to reproduce the correct adsorption mode.

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关键词

Ammonia,Titanium dioxide,Coverage,Density functional theory,Molecular dynamics

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