An ab initio study of catechol sensing in pristine and transition metal decorated γ-graphyne

Abstract

Catechol is a toxic biomolecule due to its low degradability to the ecosystem and unpredictable impact on human health. In this work, we have investigated the catechol sensing properties of pristine and transition metal (Ag, Au, Pd, and Ti) decorated γ-graphyne (GY) systems by employing the density functional theory and first-principles molecular dynamics approach. Simulation results revealed that Pd and Ti atom is more suitable than Ag and Au atom for the decoration of the GY structure with a large charge transfer of 0.29e and 1.54e from valence d-orbitals of the Pd/Ti atom to the carbon-2p orbitals of GY. The GY + Ti system offers excellent electrochemical sensing towards catechol with charge donation of 0.14e from catechol O-p orbitals to Ti-d orbitals, while the catechol molecule is physisorbed to pristine GY with only 0.04e of charge transfer. There exists an energy barrier of 5.19 eV for the diffusion of the Ti atom, which prevents the system from metal–metal clustering. To verify the thermal stability of the sensing material, we have conducted the molecular dynamics simulations at 300 K. We have reported feasible recovery times of 2.05 × 10−5 s and 4.7 × 102 s for sensing substrate GY + Pd and GY + Ti, respectively, at 500 K of UV light.

Transition Metal (Cu, Pd, and Ag)-Modified Nb2S2C Monolayer for Highly Efficient Catechol Sensing: A First-Principles Investigation

“…For instance, Dewangan et al predicted that the Cc adsorbs more strongly on the Pd- and Ti-decorated γ-graphyne with adsorption energies of −1.3 and −1.87 eV, respectively, than the pristine (−0.3 eV). The Pd- and Ti-atom decoration improved the conductivity of the monolayer to a large extent . The sensing properties of the metallic carbon monolayer, biphenylene, were also enhanced through Pd and Ti decoration.…”

Catechol Sensing Performance of Pd-Functionalized Two-Dimensional Polyaramid: A DFT Investigation

“…For example, the previous study shows small Cc adsorption energy on the pristine TM dichalcogenides (TMDCs) like MoS 2 and VSe 2 . , The TM functionalization has increased the conductivity and helped to increase the interaction of Cc. Graphene-like carbon 2D materials like gamma graphyne, hole graphyne (hGY), and biphenylene (Bp) were also predicted to be excellent Cc sensors. − The significant adsorption energy for Cc on the hGY system was due to the charge transfer between the 2p orbitals of Cc and the 3d orbitals of the decorated Sc atom on the hGY system. In the Bp system, though Ti decorations show higher sensitivity toward the Cc molecule than the Pd decorated system, the Pd + Bp system is the best due to the short recovery at 500 K.…”

Enhanced nitrobenzene sensing in metal anchored gamma-graphyne: predictions from density functional theory

“…The GY has a more porous structure than graphene, making it more surface-active. It has a theoretical band gap of around ∼0.471 eV [30,31], and therefore its application can be extended in different areas, including drug delivery, gas and biosensing, hydrogen storage, etc [32][33][34][35].…”