Ab initio study for superior sensitivity of graphyne nanoflake towards nitrogen halides over ammonia
Graphyne (GYN) has received immense attention in gas adsorption applications due to its
large surface area. The adsorption of toxic ammonia and nitrogen halides gaseous …
large surface area. The adsorption of toxic ammonia and nitrogen halides gaseous …
The application of graphyne and its boron nitride analogue in Li-ion batteries
R Ghiasi, M Ahraminejad, B Mohtat - Computational and Theoretical …, 2021 - Elsevier
Abstract We discovered Li and Li+ adsorptions on graphyne and its BN analogues to survey
their potential function as an anode in Li-ion batteries (LIBs), utilizing the computations of …
their potential function as an anode in Li-ion batteries (LIBs), utilizing the computations of …
Hydrogen adsorption and storage on palladium-functionalized graphyne and its boron nitride analogue
R Ghiasi, A Valizadeh - Journal of Structural Chemistry, 2021 - Springer
This study investigates adsorption of a hydrogen molecule on palladium-functionalized
graphyne and its boron nitride analogue using the mPW1PW91 functional. The stability of …
graphyne and its boron nitride analogue using the mPW1PW91 functional. The stability of …