Adsorption of greenhouse gases (methane and carbon dioxide) on the pure and Pd-adsorbed stanene nanosheets: A theoretical study
Introduction
In recent years, two-dimensional (2D) nanomaterials have motivated considerable research interests owing to their unique structure and large surface-to-volume ratio [1], [2], [3], [4], [5], [6], [7], [8], [9], [10]. Due to these unique properties, 2D nanomaterials have a high capability for use in an extensive range of technological applications [11], [12], [13]. Most of 2D layered nanostructures such as graphene, boron-nitride (BN) and transition metal dichalcogenides such as MoS2 have recently been constructed from the bulk nanomaterials representing weak van der Waals (vdW) interactions between the stacked layers. Since the number of these bulk nanomaterials is restricted, the monolayers that should be obtained from these structures are also significantly limited. To tackle this issue, a new type of two-dimensional materials with new capabilities has been introduced, which is produced without the need for initial bulk materials. Over the past few years, numerous honeycomb-like layered materials such as stanene, germanene and silicene have been fabricated and grown on suitable substrates [14], [15], [16], [17], [18].
Several methods have been tested and investigated for modulating the electronic and magnetic properties of 2D nanomaterials after their synthesis including elemental doping, surface adsorption with transition metals or molecules, and electric field/strain effects [19], [20], [21], [22], [23], [24]. Among these proposed approaches, surface adatom adsorption is of particular importance in engineering the electronic and magnetic properties of nanomaterials [9, 12]. A large number of theoretical studies have been published, which examine the adsorption of external adatoms on the 2D monolayers. For example, Chan et al. surveyed the binding of foreign metals on the graphene nanosheets using the DFT calculations [25]. Sahin group also inspected the effects of the adsorption of the different metals including alkali, alkali-earth and transition metals on silicene monolayers [26]. In the case of germanene and stanene monolayers, some reported studies have focused on the metal adatom adsorptions on the surface [27, 28].
Nowadays, the environmental damages and climate changes caused by greenhouse gas emissions is one of the biggest human concerns. Methane (CH4) is one of the most important gas molecules among the all greenhouse gases. It is capable of absorbing and trapping heat with high capability from the Earth's atmosphere. Sensing harmful gas molecules is of substantial importance due to the destructive effects that these gases have on human, animal and plant health. Thus, efficient approaches and consequently highly sensitive sensors should be designed for gas adsorption and sensing especially greenhouse gases [29, 30]. Thiefelder et al. [31] studied the adsorption of methane molecule on the graphene nanosheets using the dispersion corrected density functional theory calculations. Kaloni et al. [32] examined the interaction of organic molecules including methane with silicene nanosheets. Their results suggested that the band gap of silicene can be significantly increased upon the adsorption of methane.
In this work, density functional theory (DFT) calculations were applied to inspect the CH4 and CO2 adsorption on stanene nanosheets functionalized with palladium adatoms. Our results indicated that introducing palladium significantly improves the absorption of CH4 and CO2 gases on the stanene nanosheets. Thus, the palladium decorated stanene monolayer can be exploited as a robust and promising gas sensor for CH4 and CO2 detection.
Section snippets
Computational Details
The first-principles calculations [33, 34] were carried out in this work to scrutinize the adsorption behaviors of CH4 and CO2 molecules on the pure and Pd-decorated stanene nanosheets as implemented in the SIESTA package [35]. The Monkhorst-Pack K-points of 6 × 6 × 1 was considered in the first Brillouin zone [36]. The generalized gradient approximation potential [37], of Perdew-Burke-Ernzerhof (PBE) form was set in the calculations. The convergence criterion of 10−4 eV for the total energy of
Analysis of Pd-functionalized stanene monolayer
We first examined the electronic properties and optimized geometric structure of Pd-adsorbed stanene monolayer using the DFT method. Figure 1 displays the optimized structure of the Pd-adsorbed stanene nanosheet in different views. As it is seen, after the binding of Pd atom on the surface of stanene, Pd favors the distance of 2.78 Å above the surface. It forms strong chemical bonds with the nearest Sn atoms. The Sn atom was also pushed out of the plane after optimization. This metal modified
Conclusions
In conclusion, using the density functional theory calculations, the adsorptions of greenhouse gases (CH4 and CO2 molecules) on the pure and Pd-adsorbed stanene nanosheets were investigated. Since the Pd functionalization significantly enhances the interaction between CH4/ CO2 molecule and stanene monolayer, we introduced the Pd adatom on the surface of stanene. The Pd-functionalized stanene monolayer reveals semiconductor property with a band gap around the Fermi level, which is a very useful
Declaration of Competing Interest
The authors declare no conflict of interest.
CRediT author statement
Yan-Zuo Chang: Writing- Reviewing and Editing, Project Administration, Methodology, Software, Validation. Jing-Nan Lin: Writing- Reviewing and Editing, Project Administration, Methodology, Software, Validation. Shi-Dong Li: Software, Investigation, Data curation, Writing. Haiyan Liu: Software, Investigation, Supervision, Project Administration, Writing- Original draft preparation.
Acknowledgements
Guangdong University of Petrochemical Technology, Talent introduction project, Research on Heat Transfer Enhancement of Heat Sink by Inverse Calculation Design Method (NO. MOST 2019rc074.)
References (52)
- et al.
Biocompatible and biodegradable inorganic nanostructures for nanomedicine: Silicon and black phosphorus
Nanotoday
(2019) - et al.
Physisorption of propane and butane vapors on novel Kagome antimonene sheets – A first-principles perception
Chemical Physics Letters
(2020) - et al.
Benzyl alcohol and 2-methyldecalin vapor adsorption studies on β-bismuthene sheets – A DFT outlook
Chemical Physics Letters
(2020) - et al.
Novel ε-phosphorene nanosheet device for the detection of tear gas molecules – A first-principles research
Chemical Physics Letters
(2020) - et al.
Interaction study of amino acid on novel Kagome phosphorene nanotube – A DFT outlook
Computational and Theoretical Chemistry
(2020) - et al.
Structural complexity and wide application of two-dimensional S/O type antimonene
Applied Surface Science
(2018) - et al.
Adsorption of Alkali and Alkaline-Earth Metal Atoms on Stanene: A First-Principles Study
Mater. Chem. Phys.
(2016) - et al.
Tuning the structural and electronic properties of single-layer stanene through doping 4d transition metals (Mo, Nb, Rh and Ru): A DFT study
Synthetic Metals
(2020) - et al.
Investigation on adsorption properties of HCN and ClCN blood agents on θ–phosphorene nanosheets – A first–principles insight
Chemical Physics
(2020) - et al.
Arsenic pentafluoride surface adsorption studies on Kagome-phosphorene – a DFT outlook
Physics Letters A
(2020)
Graphdiyne nanosheets as a sensing medium for formaldehyde and formic acid – A first-principles outlook
Computational and Theoretical Chemistry
Novel gamma arsenene nanosheets as sensing medium for vomiting agents: A first-principles research
Computational and Theoretical Chemistry
Methyl and Ethyl mercaptan molecular adsorption studies on novel Kagome arsenene nanosheets - A DFT outlook
Physica B: Condensed Matter
2D Material Chemistry: Graphdiyne-based Biochemical Sensing
Chem. Res. Chin. Univ
Recent advances in black phosphorus-based photonics, electronics, sensors and energy devices
Mater. Horiz.
Semiconducting Group 15 Monolayers: A Broad Range of Band Gaps and High Carrier Mobilities
Angewandte Chemie International Edition
Atomically Thin Arsenene and Antimonene: Semimetal–Semiconductor and Indirect–Direct Band-Gap Transitions
Angewandte Chemie International Edition
Electronics
Nanoscale
Nat. Mater
AtomicStructures of Silicene Layers Grown on Ag (111): Scanning Tunneling Microscopy and Noncontact Atomic Force Microscopy Observations
Sci. Rep.
Exploring Ag (111) Substrate for Epitaxially Growing Monolayer Stanene: A First-Principles Study
Sci. Rep.
Large-Gap Quantum Spin Hall Insulators in Tin Films
Phys. Rev. Lett
Vibrational properties of silicene and germanene
Vibrational Properties of Defective Oxides and 2D Nanolattices
Structural and electronic properties of group-IV tin nanotubes and their effects on the adsorption of SO2 molecules: Insights from DFT computations
Journal of Applied Physics
Tuning Electronic Structures of the Stanene Monolayer via Defects and Transition-Metal Embedding: Spin-Orbit Coupling
Phys. Chem. Chem. Phys
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