Water adsorption and dynamics on graphene and other 2D materials: computational and experimental advances

Sacchi, Marco; Tamtögl, Anton

doi:10.1080/23746149.2022.2134051

Cited by 17 publications

(25 citation statements)

References 215 publications

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“…34–36 We consistently found that the TS method offers a good compromise between accuracy and effectiveness, being in general more accurate than other more semi-empirical corrections and much less computationally demanding than many-body correction schemes. 34,37 The plane wave basis set was truncated to a kinetic energy cutoff of 400 eV. The adsorbate system was modelled using a (9 × 9) graphene unit cell composed of a three-layer graphene sheet and a vacuum spacing of 20 Å above the graphite surface in order to avoid interactions with the periodically repeated supercells.…”

Section: Experimental and Computational Detailsmentioning

confidence: 64%

“…31 We have employed the Perdew Burke Ernzerhof 32 exchange-correlation functional, with the dispersion force corrections developed by Tkatchenko and Scheffler (TS method) 33 for the calculations presented in this work. The choice of (TS) method is motivated by our long experience with the correction scheme for studies on graphene and graphite [34][35][36] . We consistently found that the TS method offers a good compromise between accuracy and effectiveness, being in general more accurate than other more semi-empirical corrections and much less computationally demanding than many-body corrections schemes 34,37 .…”

Section: Computational Detailsmentioning

confidence: 99%

“…The choice of (TS) method is motivated by our long experience with the correction scheme for studies on graphene and graphite [34][35][36] . We consistently found that the TS method offers a good compromise between accuracy and effectiveness, being in general more accurate than other more semi-empirical corrections and much less computationally demanding than many-body corrections schemes 34,37 . The plane wave basis set was truncated to a kinetic energy cutoff of 400 eV.…”

Section: Computational Detailsmentioning

confidence: 99%

See 2 more Smart Citations

How does tuning the van der Waals bonding strength affect adsorbate structure?

Maier

Xavier

Truscott

et al. 2022

Phys. Chem. Chem. Phys.

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Section: Experimental and Computational Detailsmentioning

confidence: 64%

Section: Computational Detailsmentioning

confidence: 99%

Section: Computational Detailsmentioning

confidence: 99%

See 1 more Smart Citation

How does tuning the van der Waals bonding strength affect adsorbate structure?

Maier

Xavier

Truscott

et al. 2022

Phys. Chem. Chem. Phys.

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“…While in the liquid phase, ultrafast rearrangements of the hydrogen-bond network appear on femtosecond to picosecond time scales, 1,2 in the gas phase, rich internal dynamics play an important role in isolated water clusters, such as in the observed water hexamer 3 as well as in various solute−water clusters. 4−7 Currently, there is a significant focus on the interaction and dynamics of water on carbon surfaces, e.g., graphene, which have a critical role in various chemical and physical phenomena in our everyday lives and in scientific and technological processes, 8 including but not limited to ice nucleation, 9 electrochemistry, 10 corrosion, 11 catalysis, 12 separation technology, 13,14 atmospheric chemistry, 15 and interstellar dust grains. 16 An accurate understanding on a molecular level of water interaction and dynamics at the carbon surface is fundamental to comprehend these phenomena.…”

Section: ■ Introductionmentioning

confidence: 99%

Quantum Tunneling Facilitates Water Motion across the Surface of Phenanthrene

et al. 2023

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Quantum tunneling is a fundamental phenomenon that plays a pivotal role in the motion and interaction of atoms and molecules. In particular, its influence in the interaction between water molecules and carbon surfaces can have significant implications for a multitude of fields ranging from atmospheric chemistry to separation technologies. Here, we unveil at the molecular level the complex motion dynamics of a single water molecule on the planar surface of the polycyclic aromatic hydrocarbon phenanthrene, which was used as a small-scale carbon surface-like model. In this system, the water molecule interacts with the substrate through weak O–H···π hydrogen bonds, in which phenanthrene acts as the hydrogen-bond acceptor via the high electron density of its aromatic cloud. The rotational spectrum, which was recorded using chirped-pulse Fourier transform microwave spectroscopy, exhibits characteristic line splittings as dynamical features. The nature of the internal dynamics was elucidated in great detail with the investigation of the isotope-substitution effect on the line splittings in the rotational spectra of the H2 18O, D2O, and HDO isotopologues of the phenanthrene–H2O complex. The spectral analysis revealed a complex internal dynamic showing a concerted tunneling motion of water involving its internal rotation and its translation between the two equivalent peripheral rings of phenanthrene. This high-resolution spectroscopy study presents the observation of a tunneling motion exhibited by the water monomer when interacting with a planar carbon surface with an unprecedented level of detail. This can serve as a small-scale analogue for water motions on large aromatic surfaces, i.e., large polycyclic aromatic hydrocarbons and graphene.

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“…Taken together the results promise also to shed light on previous experimental and theoretical investigations of related systems and how the CDW order affects lattice dynamics and stability. These also include possible connections between the CDW order and superconductivity [ 78 , 79 , 80 ], as well as the influence of certain energy dissipation channels on molecular transport [ 81 , 82 ].…”

Section: Discussionmentioning

confidence: 99%

Observation of Dirac Charge-Density Waves in Bi2Te2Se

et al. 2023

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While parallel segments in the Fermi level contours, often found at the surfaces of topological insulators (TIs), would imply “strong” nesting conditions, the existence of charge-density waves (CDWs)—periodic modulations of the electron density—has not been verified up to now. Here, we report the observation of a CDW at the surface of the TI Bi2Te2Se(111), below ≈350K, by helium-atom scattering and, thus, experimental evidence for a CDW involving Dirac topological electrons. Deviations of the order parameter observed below 180K, and a low-temperature break of time reversal symmetry, suggest the onset of a spin-density wave with the same period as the CDW in the presence of a prominent electron-phonon interaction, originating from Rashba spin-orbit coupling.

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Water adsorption and dynamics on graphene and other 2D materials: computational and experimental advances

Cited by 17 publications

References 215 publications

How does tuning the van der Waals bonding strength affect adsorbate structure?

How does tuning the van der Waals bonding strength affect adsorbate structure?

Quantum Tunneling Facilitates Water Motion across the Surface of Phenanthrene

Observation of Dirac Charge-Density Waves in Bi2Te2Se

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