Electric field controlled CO2 capture and activation on BC6N monolayers: A first-principles study

Increasing concerns about the atmospheric CO2 concentration and its impact on the environment are motivating researchers to discover new materials and technologies for efficient CO2 capture and conversion. Here, we report a study of the adsorption of CO2 on BC6N monolayers with different electric fields (EFs). The results show that the processes of CO2 capture/release can be simply controlled by switching on/off the EFs. CO2 molecules are physically adsorbed on the BC6N monolayers without external electric field (EF). They both change from physical adsorption to chemical adsorption with the gradual enhancement of external EFs. More prominently, it is greatly improved for the activation degree of CO2 with the EF exceeding 0.0045 a.u. Once the EFs are switching off, CO2 molecule spontaneously desorbs from the rhombic or rectangular BC6N monolayer. Our study demonstrates that BC6N monolayers may be excellent absorbents for CO2 and can well activate CO2 with the help of external EFs. In addition, compared with other studies, the applied EF may be easily realized experimentally accompanied by less energy consumption.

Automated summary

This study reports on the adsorption of CO2 on BC6N monolayers, demonstrating that external electric fields (EFs) can control the capture/release processes of CO2. The results show a transition from physical adsorption to chemical adsorption with increasing EFs, leading to enhanced activation of CO2. The BC6N monolayers prove to be promising absorbents for CO2, and the applied EFs can be easily realized experimentally with low energy consumption.