Insights into Interaction of CO\(_2\) with N and B-doped Graphenes

Nguyen Thi Xuan Huynh; Viorel Chihaia; Do Ngoc Son

doi:10.15625/0868-3166/16124

Author affiliations

Authors

Nguyen Thi Xuan Huynh Qui Nhon University Ho Chi Minh City University of Technology https://orcid.org/0000-0002-8393-978X
Viorel Chihaia Institute of Physical Chemistry “Ilie Murgulescu” of the Romanian Academy https://orcid.org/0000-0002-3910-9105
Do Ngoc Son Ho Chi Minh City University of Technology https://orcid.org/0000-0001-9414-9727

DOI:

https://doi.org/10.15625/0868-3166/16124

Keywords:

2D materials, gas storage, interface, computation, toxic gases

Abstract

Graphene is a promising candidate for CO₂ capture and storage. Doping graphene with other elements is an effective way to modify its CO₂ storage ability. The literature has shown that the N and B doping could change the adsorption strength of CO₂ on the graphene substrate. However, there is no research available to elucidate the adsorption sites and the physical properties underlying the interaction of CO₂ with the N and B doped systems. Therefore, this paper is devoted to clarifying the current topic using the self-consistent van der Waals density functional theory calculations. The results showed that the N and B doping increases and decreases the adsorption energy of CO₂, respectively. The reason is that there are more peaks of the electronic density of states of CO₂ participating in the interaction with the N p orbital than with the B p orbital.

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