Decorated graphyne and its boron nitride analogue as versatile nanomaterials for CO detection

Abstract

The sensitivity of a new two-dimensional (2D) carbon allotrope built from sp-and sp 2 -hybridised carbon atoms, graphyne (GY), as well as its boron nitride analogue (BN-yne) towards CO molecule has been theoretically investigated. Indeed, a theoretical understanding of the interaction between gas molecules and extended carbon-based network structures is crucial for developing new materials that could have a wide range of applications. Here, we report our first-principles calculations to explore the impact of metal decoration on the GY and BN-yne upon the CO adsorption. We predict that Ca and Li decorations significantly enhance the CO-sensing ability of the GY and BN-yne compared to that of their pristine sheets. Owing to strong interactions between CO and the decorated GY and BN-yne, dramatic changes in the electronic properties of the sheets together with large band gap variations were observed. The present study sheds a deep insight into the sensing properties of the novel carbon-based 2D structures beyond the graphene sheet.

Progress in Research into 2D Graphdiyne-Based Materials

“…on GY sheets provided another possible way to functionalize GYs theoretically (Figure ). ,,,,,− ,,,− It is regarded as a novel way to hold the metal atoms in the molecular pores evenly distributed in the molecular plane of GYs, which is thanks to strong binding energy between the metal atoms and the acetylenic groups for the existence of in-plane π/π* states and proper pore size. According to the calculation results, the binding energies for K, Na, Li, Ti, Sc, and Ca are estimated to be 1.92, 1.82, 2.67, 5.11, 4.85, and 2.41 eV, respectively. , …”

Electro-catalytic amplified sensor for determination of N-acetylcysteine in the presence of theophylline confirmed by experimental coupled theoretical investigation

“…The interaction between the N-acetylcysteine molecule and NiO-SWCNTs was anticipated to alter the electronic property of N-acetylcysteine, which could be understood by the variation in its energy band gap [67][68][69] . The electronic property of N-acetylcysteine molecule was studied based on the HLG and density of states (DOS) spectrum (Fig.…”

Graphynes: indispensable nanoporous architectures in carbon flatland

“…Omidvar et al investigated the enhancement of CO sensing ability of γ-GY upon metal decoration. 116 Pristine GY is not suitable for the sensing of CO due to the weak interaction between the sheet and CO, resulting in only slight variation in the electronic properties. However, there is considerable variation in the band gap of the system upon the adsorption of CO in case of metal-decorated GY.…”