Adsorption properties of small gas molecules on SnSe2 monolayer supported with transition metal: first-principles calculations

Literature Information

Publication Date 2023-02-15
DOI 10.1039/D2CP04753E
Impact Factor 3.676
Authors

Donglin Pang, Pei Shi, Kun Xie, Chao Deng, Zhanying Zhang


View Original

Abstract

The adsorption properties of CH4, H2S, SO2, CO, H2O and NO molecules on transition metal-supported SnSe2 surface are investigated by the first-principles method. The calculation results show that the transition metal (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu) has the lowest adsorption energy when supporting at the Sn site of SnSe2, indicating the system is relatively stable. Also, we find that CH4, SO2 and H2O molecules tend to adsorb on Sc-supported SnSe2 surface, H2S and NO molecules prefer to adsorb on V-supported SnSe2 surface, while CO molecule and Fe-supported SnSe2 surfaces have strong interaction. And, CH4, H2S and H2O molecules act as donors to provide electrons to the substrate, while SO2, CO and NO molecules act as acceptors to gain electrons from the substrate. An analysis of charge difference density and density of states reveals that the adsorption energies of gas molecules are related to charge transfer and orbital hybridization. We hope that this work not only provides a promising sensor material, but also provides a new idea for the rational design of two-dimensional materials.

Related Literature

Carbon vacancies in Ti2CT2 MXenes: defects or a new opportunity?

Xiaohui Wang

2017-11-10 Paper

DOI: 10.1039/C7CP06593K

Theoretical study of the photothermal behaviour of self-assembled magnetic–plasmonic chain structures

Kai Liu, Amir Mokhtare, Xiaozheng Xue

2017-11-15 Paper

DOI: 10.1039/C7CP05323A

Solvatochromism in perylene diimides; experiment and theory

C. A. Fuller, C. E. Finlayson

2017-11-16 Paper

DOI: 10.1039/C7CP05039A

Dynamics of poly(vinyl butyral) studied using dielectric spectroscopy and 1H NMR relaxometry

Silvia Pizzanelli, Daniele Prevosto, Massimiliano Labardi, Tommaso Guazzini, Simona Bronco, Claudia Forte, Lucia Calucci

2017-11-13 Paper

DOI: 10.1039/C7CP02595E

Debye ring diffraction elucidation of 2D photonic crystal self-assembly and ordering at the air–water interface

N. L. Smith, A. Coukouma, S. Dubnik, S. A. Asher

2017-11-15 Paper

DOI: 10.1039/C7CP07130B

Probing halogen–halogen interactions in solution

V. Ayzac, M. Raynal, B. Isare, J. Idé, P. Brocorens, R. Lazzaroni, T. Etienne, A. Monari, X. Assfeld, L. Bouteiller

2017-11-22 Paper

DOI: 10.1039/C7CP06996K

Two-step kinetic model of the self-assembly mechanism for diphenylalanine micro/nanotube formation

C. Busch, M. Motzkus, H. Martinho, T. Buckup

2017-11-13 Paper

DOI: 10.1039/C7CP06611B

Infrared spectroscopy of hydrated polycyclic aromatic hydrocarbon cations: naphthalene+–water

Kuntal Chatterjee, Otto Dopfer

2017-11-22 Paper

DOI: 10.1039/C7CP06893J

You might also like

Compound Q&A

What are the main uses of 1H-Indazole-6-carbonitrile (CAS: 141290-59-7)?

1H-Indazole-6-carbonitrile finds applications in pharmaceuticals, where it serve...

141290-59-71H-Indazole-6-carbon...
Compound Q&A

How should waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) be handled?

Waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) should be collecte...

2997-85-5Dioctyl (2E)-2-buten...
Compound Q&A

What industries use Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide (CAS: 68291-98-5)?

Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide is primarily used in pharmac...

68291-98-5Sodium [(1,2-benzoxa...
Compound Q&A

Are there alternatives to Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxylate (CAS: 741709-66-0) in synthesis?

Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxyla...

741709-66-0Dimethyl 4-(4,4,5,5-...
Compound Q&A

How should waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) be handled?

Waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) should be manage...

80714-39-22-Fluoro-6-hydrazino...
Compound Q&A

What is 6-Formyl-2-pyridinecarboxylic acid (CAS: 499214-11-8)?

6-Formyl-2-pyridinecarboxylic acid is an organic compound with the molecular for...

499214-11-86-Formyl-2-pyridinec...
900874-91-13-(3,4-dimethoxyphen...
Compound Q&A

How is 9H-Tribenzo[b,d,f]azepine (CAS: 29875-73-8) typically synthesized?

9H-Tribenzo[b,d,f]azepine is typically synthesized via a multi-step process invo...

29875-73-89H-Tribenzo[b,d,f]az...
Compound Q&A

How is 1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid (CAS: 1797982-51-4) typically synthesized?

1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxyli...

1797982-51-41-Cyclopropyl-7-etho...
Compound Q&A

How should waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: 671820-52-3) be handled?

Waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: ...

671820-52-3Methyl 3-oxo-1,2,3,4...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.