Nitrogen-based gas molecule adsorption of monolayer phosphorene under metal functionalization

Using the first-principles calculation based on density functional theory (DFT), the adsorption properties of nitrogen-based gases molecules (NH(3), NO, NO(2)) on various metal (Li, Na, K, Rb, Cs, Ca, Sr, Ba, Ni, La, Tl) decorated phosphorene systems have been studied systematically. The results sho...

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Udgivet i:Sci Rep
Main Authors: Lei, Shuangying, Gao, Ran, Sun, Xiaolong, Guo, Sijia, Yu, Hong, Wan, Neng, Xu, Feng, Chen, Jie
Format: Artigo
Sprog:Inglês
Udgivet: Nature Publishing Group UK 2019
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Article
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC6715726/
https://ncbi.nlm.nih.gov/pubmed/31467398
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41598-019-48953-0
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