First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors

Physical Chemistry Chemical Physics : PCCP
Hongmei LiuJianwei Zhao

Abstract

The recently synthesized two-dimensional metal bis(dithiolene) complex (MDT), a kind of metal-organic framework with a kagome lattice structure, has been found to be a promising material for electronic devices. Here we report the surface adsorption effects of gas molecules on the electronic properties and transport behaviors of two-dimensional MDT (M = Fe, Co, Ni, Pd, and Pt) films. The first-principles results reveal that the MDT nanosheets are selectively sensitive to different adsorbed molecules, such as CO, NO, and O2 molecules. All the studied gas molecules can be chemically adsorbed on the ferromagnetic FeDT and CoDT nanosheets, whereas the non-magnetic PdDT and PtDT films are only sensitive to NO molecules, showing quite weak interaction with CO and O2. The physisorption of CO on PdDT and PtDT originates from the mismatch of energy levels between the metal dz2 orbitals and the CO σ orbitals. In contrast, the Pd and Pt dxz and dyz orbitals can well align with the NO π* orbitals, causing strong chemisorption. More importantly, the adsorption of NO on PdDT and PtDT not only induces a magnetism of 1.0 μB for the two films but also greatly enhances the conductivity. In the case of PtDT, we observe a transition from the semico...Continue Reading

References

Jan 1, 1993·Physical Review. B, Condensed Matter·G Kresse, J Hafner
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Apr 29, 2004·Angewandte Chemie·Susumu KitagawaShin-ichiro Noro
Apr 23, 2009·Chemical Society Reviews·Jeffrey R Long, Omar M Yaghi
Apr 23, 2009·Chemical Society Reviews·Leslie J MurrayJeffrey R Long
Apr 23, 2009·Chemical Society Reviews·Jian-Rong LiHong-Cai Zhou
Oct 8, 2011·Chemical Reviews·Jian-Rong LiHong-Cai Zhou
Nov 11, 2011·Chemical Reviews·Lauren E KrenoJoseph T Hupp
Jan 31, 2013·Journal of the American Chemical Society·Tetsuya KambeHiroshi Nishihara
May 18, 2013·Nano Letters·Z F WangFeng Liu
Mar 13, 2014·Chemical Communications : Chem Comm·Jieshun Cui, Zhengtao Xu
Mar 25, 2014·Chemical Society Reviews·Yabing HeBanglin Chen
Nov 28, 2014·Nanoscale·Qionghua ZhouShuo-Wang Yang
Dec 20, 2014·Journal of the American Chemical Society·Andrew J CloughSmaranda C Marinescu
Oct 8, 2015·Journal of the American Chemical Society·Courtney A Downes, Smaranda C Marinescu
Oct 13, 2015·Journal of the American Chemical Society·Michael G CampbellMircea Dincă
Nov 1, 2016·Nature Materials·Dennis SheberlaMircea Dincă
Nov 1, 2016·Journal of the American Chemical Society·Guodong WuGang Xu
Dec 13, 2016·Journal of the American Chemical Society·Nabajit LahiriJanis Louie
May 13, 2017·Sensors·Michael G Campbell, Mircea Dincă
Sep 15, 2017·Journal of the American Chemical Society·Jin-Hu DouMircea Dincă

❮ Previous
Next ❯

Citations

Jun 23, 2019·Journal of Computational Chemistry·Alyona A StarikovaVladimir I Minkin

❮ Previous
Next ❯

Software Mentioned

Vienna ab initio simulation package ( VASP )
Nanodcal package

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.