Adsorption Behavior of Greenhouse Gases on Carbon Nanobelts: A Semi-Empirical Tight-Binding Approach for Environmental Application

TL;DR

This study uses semi-empirical calculations to analyze how carbon nanobelts, especially Mobius variants, adsorb greenhouse gases, revealing their potential for environmental cleanup due to strong chemisorption and rapid desorption capabilities.

Contribution

It introduces a semi-empirical tight-binding approach to compare adsorption properties of CNB and MCNB, highlighting MCNB's superior performance for greenhouse gas capture.

Findings

MCNB shows higher adsorption energies than CNB for key gases.

Desorption times are rapid, with most gases recovering in sub-millisecond.

Chemisorption involves complex hybridization of covalent and non-covalent interactions.

Abstract

This research investigates the adsorption characteristics of carbon nanobelts (CNB) and Mobius carbon nanobelts (MCNB) interacting with various greenhouse gases, including NH3, CO2, CO, H2S, CH4, CH3OH, NO2, NO, and COCl2. The study employs semi-empirical tight-binding calculations via xTB software, complemented by topological analysis using MULTIWFN software. Comparative analysis reveals MCNB's superior adsorption properties, particularly for specific gases. Notable adsorption energies for MCNB were measured at -1.595eV, -0.669eV, and -0.637eV for NO, COCl2, and NO2, respectively, significantly exceeding the corresponding CNB values of -0.636eV, -0.449eV, and -0.438eV. The investigation of desorption kinetics demonstrates rapid recovery times (sub-millisecond) for most gas-nanobelt interactions, with the notable exception of the MCNB+NO system, which exhibits persistent bonding. Topological analysis confirms chemisorption mechanisms for NO, COCl2, and NO2 on both nanobelt variants, characterized by complex hybridizations of covalent and non-covalent interactions. Molecular dynamics simulations conducted in both packed configurations and dry air mixtures demonstrate the nanobelts' effective gas-attracting properties, maintaining consistent capture performance across different environmental conditions. These findings establish carbon nanobelts, particularly the Mobius configuration, as promising candidates for greenhouse gas capture technologies, offering potential applications in environmental remediation and climate change mitigation strategies.