Ontology highlight
ABSTRACT:
SUBMITTER: Lei S
PROVIDER: S-EPMC6715726 | biostudies-literature | 2019 Aug
REPOSITORIES: biostudies-literature
Scientific reports 20190829 1
Using the first-principles calculation based on density functional theory (DFT), the adsorption properties of nitrogen-based gases molecules (NH<sub>3</sub>, NO, NO<sub>2</sub>) on various metal (Li, Na, K, Rb, Cs, Ca, Sr, Ba, Ni, La, Tl) decorated phosphorene systems have been studied systematically. The results show that all metal decorations can improve the adsorption strength of phosphorene to nitrogen-based gases molecules except for Tl decoration. Especially, the adsorption energy of NH<su ...[more]