CH$_4$ and CO$_2$ Adsorption Mechanisms on Monolayer Graphenylene and their Effects on Optical and Electronic Properties

TL;DR

This study uses computational modeling to investigate how CH₄ and CO₂ molecules adsorb on monolayer Graphenylene, affecting its optical and electronic properties, with implications for hydrogen production and electronic devices.

Contribution

It provides new insights into the adsorption mechanisms of CH₄ and CO₂ on GPNL and their effects on optical and electrical properties using advanced simulation techniques.

Findings

CH₄ dissociation leads to H₂ formation on GPNL

CO₂ adsorption results in CO+O species without significantly altering optical properties

GPNL's electrical conductivity varies under voltage bias and molecular adsorption

Abstract

In this study, we employ a computational chemistry-based modeling approach to investigate the adsorption mechanisms of CH$_4$ and CO$_2$ on monolayer GPNL, with a specific focus on their effects on optical adsorption and electrical transport properties at room temperature. To simulate the adsorption dynamics as closely as possible to experimental conditions, we utilize the self-consistent charge tight-binding density functional theory (SCC-DFTB). Through semi-classical molecular dynamics (MD) simulations, we observe the formation of H$_2$ molecules from the dissociation of CH$_4$ and the formation of CO+O species from carbon dioxide molecules. This provides insights into the adsorption and dispersion mechanisms of CH$_4$ and CO$_2$ on GPNL. Furthermore, we explore the impact of molecular adsorption on optical absorption properties. Our results demonstrate that CH$_4$ and CH$_2$ affects drastically the optical adsorption of GPNL, while CO$_2$ does not significantly affect the optical properties of the two-dimensional material. To analyze electron transport, we employ the open-boundary non-equilibrium Green's function method. By studying the conductivity of GPNL and graphene under voltage bias up to 300 mV, we gain valuable insights into the electrical transport properties of GPNL under optical absorption conditions. The findings from our computational modeling approach might contribute to a deeper understanding of the potential applications of GPNL in hydrogen production and advanced electronic devices.