A first-principles study of HfB2 anisotropic surface stability and its oxygen adsorption behavior
Gong Cheng,
Shengzhu Cao,
ZhenZhen Zhang
et al.
Abstract:In this work, the HfB2 anisotropic surface stability, and the adsorption and diffusion behavior of oxygen molecule on the most likely exposed HfB2 surface were investigated based on density functional theory. The study found that the HfB2(0001) surface terminated by Hf (labeled as: Hf-(0001)) is more stable and more likely interact with oxygen. By rotating the oxygen molecule orientation and changing the adsorption site, all possible high and low-symmetry adsorption configurations are considered. The results s… Show more
Set email alert for when this publication receives citations?
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.