DFT study of adsorption behavior of NO, CO, NO2, and NH3 molecules on graphene-like BC3: A search for highly sensitive molecular sensor

Abstract

The adsorption behavior of toxic gas molecules (NO, CO, NO 2 , and NH 3 ) on graphene-like BC 3 are investigated using first-principle density functional theory (DFT). The most stable adsorption configurations, adsorption energies, binding distances, charge transfers, electronic band structures, and the conductance modulations are calculated to deeply understand the impacts of the molecules above on the electronic and transport properties of the BC 3 monolayer. The graphene-like BC 3 monolayer is a semiconductor with a band gap of 0.733 eV. The semi-metal graphene has a low sensitivity to the abovementioned molecules. However, it is discovered that all the above gas molecules are chemically adsorbed on the BC 3 sheet with the adsorption energies less than −1 eV. The NO 2 gas molecule is totally dissociated into NO and O species through the adsorption process, while the other gas molecules retain their molecular forms. The amounts of charge transfer upon adsorption of CO and NH 3 gas molecules on BC 3 are found to be small. Hence, the band gap changes in BC 3 as a result of interactions with CO and NH 3 are only 4.63% and 16.7%, indicating that the BC 3 -based sensor has a low and moderate sensitivity to CO and NH 3 , respectively. Contrariwise, upon adsorption of NO or NO 2 on BC 3 , a significant charge is transferred from the molecules to the BC 3 sheet, causing a semiconductor-metal transition. It is found that the BC 3 -based sensor has high potential for NO detection due to the significant conductance changes, moderate adsorption energy, and short recovery time. More excitingly, the BC 3 is a likely catalyst for dissociation of the NO 2 gas molecule. Our findings divulge promising potential of the graphene-like BC 3 as a highly sensitive molecular sensor for NO and NH 3 detection and a catalyst for NO 2 dissociation.

A Porous Network of Bismuth Used as the Anode Material for High‐Energy‐Density Potassium‐Ion Batteries

“…The adsorption energies of the three models (Bridge, Top, and Hollow) are calculated to be 1.76, 0.65, and 0.60 eV, respectively. This strong adsorption via the Bridge model, larger than 1.0 eV, is regarded as chemical adsorption . Under the same conditions, PC molecules on a Bi surface are simulated and give much lower adsorption energies in Figure S12 and Table S6.…”

Outstanding strength, optical characteristics and thermal conductivity of graphene-like BC3 and BC6N semiconductors

“…Interestingly, more than a decade before the synthesis of C 3 N nanomembranes [31], BC 3 layered sheets have been experimentally realized by Tanaka et al via epitaxial growth on NbB 2 surfaces [52]. Recently, graphene-like BC 3 nanosheets have been theoretically suggested as promising candidates for energy storage [53], nanoelectronics [54,55], magnetic devices [56], photocatalysts [57] and catalysis [58]. Nevertheless, in spite of the much earlier experimental realization of BC 3 sheets, the available information concerning their intrinsic physical properties and application prospects are still limited when compared with its C 3 N counterparts.…”

A Porous Network of Bismuth Used as the Anode Material for High‐Energy‐Density Potassium‐Ion Batteries

“…Figure 4d epicts the three optimized adsorption models of DME molecule on surface of Bi. [16] Under the same conditions,PCmolecules on aB isurface are simulated and give much lower adsorption energies in Figure S12 and Table S6. Thea dsorption energies of the three models (Bridge,T op,a nd Hollow) are calculated to be 1.76, 0.65, and 0.60 eV,r espectively.T his strong adsorption via the Bridge model, larger than 1.0 eV,is regarded as chemical adsorption.…”

“…Thea dsorption energies of the three models (Bridge,T op,a nd Hollow) are calculated to be 1.76, 0.65, and 0.60 eV,r espectively.T his strong adsorption via the Bridge model, larger than 1.0 eV,is regarded as chemical adsorption. [16] Under the same conditions,PCmolecules on aB isurface are simulated and give much lower adsorption energies in Figure S12 and Table S6. Theu nique chemical adsorption of the DME molecules on the Bi surface induces movement of its surface atoms,a nd further favors formation of the 3D porous structure on potassiation and depotassiation to minimize the interfacial strain energy.T his is in good agreement with the accommodation of volume changes of Bi during cycles and thus the excellent Kstorage performance.…”