Transition metal-doped graphene nanoflakes for CO and CO 2 storage and sensing applications: a DFT study
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ORIGINAL RESEARCH
Transition metal-doped graphene nanoflakes for CO and CO2 storage and sensing applications: a DFT study Niwat Promthong 1 & Chanukorn Tabtimsai 2 & Wandee Rakrai 2 & Banchob Wanno 1 Received: 24 January 2020 / Accepted: 25 June 2020 # Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract The adsorptions of CO and CO2 on pristine and transition metal-doped graphene nanoflakes (GNFs) were theoretically investigated using the density functional theory. Doping of a series of 3d transition metals (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, or Zn) to pristine GNF can significantly enhance the adsorption abilities of GNF, leading to a stronger interaction between gas molecule and GNF. Among all transition metal-doped GNFs, Cr-doped GNF shows the highest adsorption strength toward both of CO and CO2 molecules. Calculated electronic properties for studied systems indicate that TM-doped GNFs present high sensitivity to CO and CO2 molecules. In addition, the adsorptions of the CO and CO2 molecules on TM-doped GNF are influenced on the electronic conductance of the TM-doped GNF. The results of this study may serve to enhance the application of effective CO and CO2 gas storage and sensor to preserve the environment based on GNF. Keywords Adsorption . Density functional theory . Gas . Graphene nanoflake . Transition metal
Introduction Air pollution caused by chemicals from the burning of fossil fuels is a serious problem that needs to be solved. Transportation activities and industrial processes lead to the emission of carbon monoxide (CO) and carbon dioxide (CO2) [1] that affects the environment. The CO is odorless, colorless, nonirritant, and tasteless, which means it is difficult to detect by an exposed person. Today, it is recognized that toxicity mechanism of CO depends on its ability to bind with hemoglobin, which result in cellular hypoxia [2]. Carbon dioxide is a primary greenhouse gas that increases global warming [3]. Electronic supplementary material The online version of this article (https://doi.org/10.1007/s11224-020-01579-9) contains supplementary material, which is available to authorized users. * Banchob Wanno [email protected] 1
Center of Excellence for Innovation in Chemistry and Supramolecular Chemistry Research Unit, Department of Chemistry, Faculty of Science, Mahasarakham University, Maha Sarakham 44150, Thailand
2
Computational Chemistry Center for Nanotechnology and Department of Chemistry, Faculty of Science and Technology, Rajabhat Maha Sarakham University, Maha Sarakham 44000, Thailand
However, CO2 is a stable molecule, and how to adsorbed CO2 effectively is one of the most important problems awaiting solution. Therefore, CO2 capture and storage needed to reduce the CO2 released into the atmosphere. Recently, many studies have focused on the CO and CO2 gas sensing performance of carbon-based material theoretically [4–6]. There have been quite a number of theoretical studies on adsorption of CO and CO2 gases on graphene. Tang et al. demonstrate that the Fe-e
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