Adsorption patterns of aromatic amino acids on monolayer MoS 2 and Au-modified MoS 2 surfaces: A first-principles study

Song, Jian; Li, Mengge; Liu, Huimin; Lou, Huan

doi:10.1016/j.comptc.2017.09.005

Cited by 26 publications

(22 citation statements)

References 64 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This is because the 2p 3/2 due to Cl − is associated with a lower binding energy, around 198.4 eV, while the covalently bound chlorine is usually shifted to a higher binding energy above 200 eV [74] . In addition, adsorption of aromatic molecules on the flat basal plane of MoS 2 is favourable, with van der Waals interactions dominating the bonds between the π‐conjugated ring and p orbitals of the surface sulphur atoms [75,76] . The negatively charged electron cloud of π systems interacts with positively charged ions in a favourable cation‐π interactions [77] .…”

Section: Resultsmentioning

confidence: 99%

The Modified Liquid‐Liquid Interface: The Effect of an Interfacial Layer of MoS₂ on Ion Transfer

2021

View full text Add to dashboard Cite

MoS2 nanosheets have been assembled at the water|1,2‐dichlorobenzene (DCB) interface into uniform films, and the ion‐transfer properties investigated by voltammetry at the interface between immiscible electrolyte solutions. Remarkably, interfacial MoS2 films were found to enhance the simple and facilitated transfer of cationic species while restricting the transport of anionic species. The enhancement is attributed to a localised increase in the cationic concentration at the interface due to the adsorption onto the negatively charged surface of the exfoliated MoS2 nanosheets. Size‐selectivity for the cationic species was also recognized as a feature of such films. Characterisation of the interfacial film's structure revealed the inclusion of multiple emulsified droplets stabilised by MoS2, where the droplet number and size depend on the concentration of the MoS2 dispersion. Besides increasing the interfacial corrugation and area, the emulsified droplets are believed to influence the mass transport mechanism across the interface. Cyclic voltammetric measurements of saturated films suggested a capillary‐like structure of these films. While the capillaries/nanochannels allow them to have a degree of size‐selectivity that depends on the thickness/density of the film, they also affect the diffusion zones towards and away from the interface. Consequently, steady‐state conditions of mass transport similar to those found in solid‐state supported micro‐ITIES are observed in these nanofilms.

show abstract

Section: Resultsmentioning

confidence: 99%

The Modified Liquid‐Liquid Interface: The Effect of an Interfacial Layer of MoS₂ on Ion Transfer

2021

View full text Add to dashboard Cite

show abstract

“…All calculations of structural and electrical property are performed with the code DMOL 3 . The generalized gradient approximation of the Perdew–Burke–Ernzerhof functional type is used for the exchange correlation energy. , The van der Waals correction is introduced in this calculation . The geometry is relaxed until maximum residual force is smaller than 0.002 Ha/Å.…”

Section: Methodsmentioning

confidence: 99%

“…To improve sensitivity of biomolecules based on 2D materials, a large number of studies have been done by modifying the surface by doping, strain, and so on. For instance, Song et al 17 found that the binding energy values of Au-modified MoS 2 with aromatic amino acids are almost double compared with that of pure MoS 2 . And through experiments, Jin et al 18 confirmed that the interaction between DNA and MoS 2 was enhanced by doping Au atom.…”

Section: ■ Introductionmentioning

confidence: 99%

Adsorption Behavior of Nucleobases on Doped MoS₂ Monolayer: A DFT Study

et al. 2019

View full text Add to dashboard Cite

Nucleobases detection is important in DNA sequencing, disease testing linked to genes, and disease treatment. In this work, the interactions of nonmetallic element (Si, P, Cl, Se) doped MoS2 monolayer and nucleobases (A, C, G, T, U) have been studied by first-principles based on density functional theory. Their optimal configurations, the corresponding adsorption energies, charge transfer, and electrical properties are calculated. The adsorption strength and charge transfers after doping Si and P are all larger than that of the pristine MoS2. And they are better at distinguishing nucleobases due to the large standard deviations (θ) of five adsorption energies from same substrate. For the Si–MoS2 monolayer, the nucleobases are perpendicular to its surface, with large charge transfer (0.25e to 0.36e) and adsorption energy (−3.16 to −2.43 eV). And the molecules have significant effects on the electrical properties of Si–MoS2, including band dispersion curve and band gap, due to orbital hybridization between the substrate and the molecules. These results show there’s chemical adsorption between them, which suggest that Si–MoS2 monolayer can be used as a potential probe platform to detect biomolecule. While physical adsorption occurs between P–MoS2 and nucleobases with moderate adsorption energy (−1.17 to −0.71 eV) and change transfer (0.13 to 0.34e). After absorbing single nucleobase molecule, the conductivity of P–MoS2 changes, which suggest its distinguishability and sensitivity to these molecules. And the predicted recovery times of A, C, G, T and U are 300 ms, 9 s, 49 s, 5 ms, and 0.09 ms at 400 K, respectively, which indicate that P–MoS2 monolayer has a potential application prospect in DNA/RNA sequencing.

show abstract

“…In an approximate sense, the suggested energy trending based on building blocks can be seen in the series of amino acids studied at the DFT level. 59,60 Notably, the adsorption energies provided in Table 1 have been systematically reported at reliable level of theory (vdW-DF2, as indicated by the benchmarking data, ESI † ). Adsorption energies of six of the organic compounds considered here were previously reported for different levels of theory (benzene, 24 toluene, 23 acetone, 61,62 ethane, 63,64 methanol, 61 and ethanol 62 ).…”

Section: Quantum Chemical Adsorption Energiesmentioning

confidence: 99%

Predicting biomolecule adsorption on MoS₂ nanosheets with high structural fidelity

Pham

Walsh

2022

Chem. Sci.

View full text Add to dashboard Cite

show abstract

Adsorption patterns of aromatic amino acids on monolayer MoS 2 and Au-modified MoS 2 surfaces: A first-principles study

Cited by 26 publications

References 64 publications

The Modified Liquid‐Liquid Interface: The Effect of an Interfacial Layer of MoS₂ on Ion Transfer

The Modified Liquid‐Liquid Interface: The Effect of an Interfacial Layer of MoS₂ on Ion Transfer

Adsorption Behavior of Nucleobases on Doped MoS₂ Monolayer: A DFT Study

Predicting biomolecule adsorption on MoS₂ nanosheets with high structural fidelity

Contact Info

Product

Resources

About

Adsorption patterns of aromatic amino acids on monolayer MoS 2 and Au-modified MoS 2 surfaces: A first-principles study

Cited by 26 publications

References 64 publications

The Modified Liquid‐Liquid Interface: The Effect of an Interfacial Layer of MoS2 on Ion Transfer

The Modified Liquid‐Liquid Interface: The Effect of an Interfacial Layer of MoS2 on Ion Transfer

Adsorption Behavior of Nucleobases on Doped MoS2 Monolayer: A DFT Study

Predicting biomolecule adsorption on MoS2 nanosheets with high structural fidelity

Contact Info

Product

Resources

About

The Modified Liquid‐Liquid Interface: The Effect of an Interfacial Layer of MoS₂ on Ion Transfer

The Modified Liquid‐Liquid Interface: The Effect of an Interfacial Layer of MoS₂ on Ion Transfer

Adsorption Behavior of Nucleobases on Doped MoS₂ Monolayer: A DFT Study

Predicting biomolecule adsorption on MoS₂ nanosheets with high structural fidelity