ZnO and MXenes as electrode materials for supercapacitor devices

• Ameen Uddin Ammar,
• Ipek Deniz Yildirim,
• Feray Bakan and
• Emre Erdem

Beilstein J. Nanotechnol. 2021, 12, 49–57, doi:10.3762/bjnano.12.4

• ) oxide (Fe2O3), may be used to increase the layer spacing, which directly increases the ion transfer rate [16][17][18]. In other words, the intercalation or modification of MXenes helps to prevent the possibility of stacking, increases ion adsorption sites, and enhances electrochemical properties [19][22

The influence of an interfacial hBN layer on the fluorescence of an organic molecule

• Christine Brülke,
• Oliver Bauer and
• Moritz M. Sokolowski

Beilstein J. Nanotechnol. 2020, 11, 1663–1684, doi:10.3762/bjnano.11.149

• the optical excitation can occur. The different FL lines can be ascribed to different environments of the adsorption sites, namely molecules adsorbed at surface defects, in large ordered domains, and located in the second layer. Keywords: decoupling; fluorescence; hexagonal boron nitride; 3,4,9,10

• strongly enhanced at specific adsorption sites, which we refer to as “hot spots”. On Cu(111), the molecules can reach these hot spots only by temperature-induced diffusion. Whereas, after deposition at 20 K, the molecules stay statistically distributed on the surface, and only a small fraction is located

• interactions at the interface [50] unlikely. Secondly, the strong dependence of the Raman intensity on the sample position (see above) conforms with the interpretation of a SERS effect related to local hot spots. However, the details of the related adsorption sites remains unclear. Since the SERS effect is

Detecting stable adsorbates of (1S)-camphor on Cu(111) with Bayesian optimization

• Jari Järvi,
• Patrick Rinke and
• Milica Todorović

Beilstein J. Nanotechnol. 2020, 11, 1577–1589, doi:10.3762/bjnano.11.140

• Information File 1 for structure-specific data). We analyzed the adsorption site of camphor in the relaxed structures (Figure 6c) with respect to the center of the molecule (Figure 3b). The adsorption sites show a notable difference between the two classes. Class Hy structures (in particular Hy2 and Hy3

• at each of the adsorption sites. We estimate that the relaxation of the structures requires on average 40 calculation steps per structure. With this method, the estimated computational cost would be 1600 DFT calculations. Still, this amounts to exploring only a small portion of the PES and does not

Effect of localized helium ion irradiation on the performance of synthetic monolayer MoS₂ field-effect transistors

• Jakub Jadwiszczak,
• Pierce Maguire,
• Conor P. Cullen,
• Georg S. Duesberg and
• Hongzhou Zhang

Beilstein J. Nanotechnol. 2020, 11, 1329–1335, doi:10.3762/bjnano.11.117

• medium channel [36][37][38]. However, the role of other impurities such as hydrogen and carbon from adventitious surface hydrocarbons in the observed p-doping ought to also be considered in future studies. For a given delivered dose, the ion beam provides a high concentration of effective adsorption

• sites for atmospheric p-dopants (or adventitious hydrocarbons) within the area defined by the spread of the Gaussian probe extension. The probe has spatially trailing lower-dose tails, the damage of which extends to more than 10 nm and may induce additional n-doping with no complementary adsorbant

Hybridization vs decoupling: influence of an h-BN interlayer on the physical properties of a lander-type molecule on Ni(111)

• Maximilian Schaal,
• Takumi Aihara,
• Marco Gruenewald,
• Felix Otto,
• Jari Domke,
• Roman Forker,
• Hiroyuki Yoshida and
• Torsten Fritz

Beilstein J. Nanotechnol. 2020, 11, 1168–1177, doi:10.3762/bjnano.11.101

• decoupling process by a direct comparison of tetraphenyldibenzoperiflanthene (DBP) adsorbed on Ni(111) with and without an h-BN interlayer. The latter is known to form a commensurate overlayer in which nitrogen and boron atoms occupy top and fcc hollow adsorption sites, respectively [17]. For this reason, h

Scanning tunneling microscopy and spectroscopy of rubrene on clean and graphene-covered metal surfaces

• Karl Rothe,
• Alexander Mehler,
• Nicolas Néel and
• Jörg Kröger

Beilstein J. Nanotechnol. 2020, 11, 1157–1167, doi:10.3762/bjnano.11.100

• ) reconstruction. As Figure 4d shows, nearly equivalent adsorption sites are occupied by the C42H28 molecules every 4a along the discommensuration lines. Therefore, the additional periodic pattern is due to a moiré effect along the soliton walls. A similar matching of the molecular superstructure with the Au(111

Atomic-resolution imaging of rutile TiO₂(110)-(1 × 2) reconstructed surface by non-contact atomic force microscopy

• Daiki Katsube,
• Shoki Ojima,
• Eiichi Inami and
• Masayuki Abe

Beilstein J. Nanotechnol. 2020, 11, 443–449, doi:10.3762/bjnano.11.35

• microscopy (STM) [10][11][12], transmission electron microscopy [13][14], and density functional theory (DFT) [15][16][17][18][19]. These studies have determined many surface properties such as structure, local defects, and adsorption sites. The (1 × 1) surface transforms to the (1 × 2) surface by oxygen

DFT calculations of the structure and stability of copper clusters on MoS₂

• Cara-Lena Nies and
• Michael Nolan

Beilstein J. Nanotechnol. 2020, 11, 391–406, doi:10.3762/bjnano.11.30

• adsorb atop the S atoms. Stability is driven by the number of Cu–Cu interactions and the distance between adsorption sites, with no obvious preference towards 2D or 3D structures. The introduction of a single S vacancy in the monolayer enhances the copper binding energy, although some Cun nanoclusters

• and Figure 4, respectively. The binding energies shown in these images are the binding energies per atom from Equation 1. When a single Cu atom adsorbs at each of the three adsorption sites, Cu binds exothermically with adsorption energies of −0.81, −1.32 and −1.18 eV at sites 1, 2 and 3, respectively

• of −0.86 eV if the first atom is at site 2 and −0.82 eV if the adatom is at site 3. Thus, the more favourable addition energies are observed when adding an atom to the more favourable adsorption sites. Overall, adsorbing Cu at equivalent sites instead of non-equivalent sites yields a larger increase

The role of Ag⁺, Ca²⁺, Pb²⁺ and Al³⁺ adions in the SERS turn-on effect of anionic analytes

• Stefania D. Iancu,
• Andrei Stefancu,
• Vlad Moisoiu,
• Loredana F. Leopold and
• Nicolae Leopold

Beilstein J. Nanotechnol. 2019, 10, 2338–2345, doi:10.3762/bjnano.10.224

• adsorption sites specific for the anionic analytes. The turn-on of the SERS effect is explained in the context of the chemical mechanism of SERS. The adions form SERS-active sites on the silver surface enabling a charge transfer between the adsorbate and the silver surface. High-intensity SERS spectra of

• surface of the cit-AgNPs such as surface defects and kinks [36][37] and will increase the number of available positively charged adsorption sites for anionic analytes. As highlighted by Attard, the polarizability of the adion will influence greatly its surface activity [35]. This explains why cations with

Kelvin probe force microscopy work function characterization of transition metal oxide crystals under ongoing reduction and oxidation

• Dominik Wrana,
• Karol Cieślik,
• Wojciech Belza,
• Christian Rodenbücher,
• Krzysztof Szot and
• Franciszek Krok

Beilstein J. Nanotechnol. 2019, 10, 1596–1607, doi:10.3762/bjnano.10.155

• abundant adsorbates, also mimicking the typical operating temperatures of metal oxide gas sensors [51]. Numerical calculations suggest that H2O and CO2 species present in air saturate almost all free adsorption sites on TiO2-terminated SrTiO3(100) [52]. The low Redhead desorption temperature of H2O (CO2

Warped graphitic layers generated by oxidation of fullerene extraction residue and its oxygen reduction catalytic activity

• Machiko Takigami,
• Rieko Kobayashi,
• Takafumi Ishii,
• Yasuo Imashiro and
• Jun-ichi Ozaki

Beilstein J. Nanotechnol. 2019, 10, 1391–1400, doi:10.3762/bjnano.10.137

• surface of the material enhances electron transfer. Another interesting point is that the electron transfer was not inhibited by the oxygen surface functional groups. This may be because the redox reaction does not require any adsorption sites, unlike ORR. Conclusion In summary, we obtained WGLs by the

Gas sensing properties of individual SnO₂ nanowires and SnO₂ sol–gel nanocomposites

• Alexey V. Shaposhnik,
• Dmitry A. Shaposhnik,
• Sergey Yu. Turishchev,
• Olga A. Chuvenkova,
• Stanislav V. Ryabtsev,
• Alexey A. Vasiliev,
• Xavier Vilanova,
• Francisco Hernandez-Ramirez and
• Joan R. Morante

Beilstein J. Nanotechnol. 2019, 10, 1380–1390, doi:10.3762/bjnano.10.136

• the sensor is determined not only by the number of adsorption sites, but also by the electrical conduction mechanism. Smaller particles correspond to larger specific surface areas; the electrical conduction across such particles is more sensitive to an increase in the Debye layer width than by

Pure and mixed ordered monolayers of tetracyano-2,6-naphthoquinodimethane and hexathiapentacene on the Ag(100) surface

• Robert Harbers,
• Timo Heepenstrick,
• Dmitrii F. Perepichka and
• Moritz Sokolowski

Beilstein J. Nanotechnol. 2019, 10, 1188–1199, doi:10.3762/bjnano.10.118

• resolved STM images of clean Ag surface regions in parallel with islands of the molecules. However, this was experimentally not possible. This uncertainty concerning the adsorption sites applies also to the other hard-sphere models that we will report, e.g., that of the HTPEN/TNAP layer given below. Figure

• HTPEN and TNAP molecule sits exactly on the same adsorption sites on the Ag surface. Notably, the azimuthal orientation of the HTPEN molecules with respect to the substrate in the mixed HTPEN/TNAP phase differs significantly from that in the pure HTPEN phase (cf. Figure 2b and Figure 6d), whereas the

The effect of translation on the binding energy for transition-metal porphyrines adsorbed on Ag(111) surface

• Luiza Buimaga-Iarinca and
• Cristian Morari

Beilstein J. Nanotechnol. 2019, 10, 706–717, doi:10.3762/bjnano.10.70

• degrees of freedom of the molecule. The only system where we found a position-dependent magnetic moment is NiPP, where in the low-symmetry point a magnetic moment close to 2μB is obtained, while for other adsorption sites the magnetic moment is zero. Detailed information collected for a range of

• adsorption sites may find utility in the understanding of the surface dynamics as well as in the design of experiments oriented to the fabrication of nanostructures with controlled functionalities. Also, the comparison between properties of the six transition-metal porphyrines on silver may serve in the

Intuitive human interface to a scanning tunnelling microscope: observation of parity oscillations for a single atomic chain

• Sumit Tewari,
• Jacob Bakermans,
• Christian Wagner,
• Federica Galli and
• Jan M. van Ruitenbeek

Beilstein J. Nanotechnol. 2019, 10, 337–348, doi:10.3762/bjnano.10.33

• geometrical argument can be used on other surfaces as well, and it can be used to determine, e.g., on-top, bridge, and hollow adsorption sites of small molecules. A related approach by tracking an adatom movement and position to get the information about the background lattice has been reported earlier by

• show STM images with the topography colour scale tuned to reduce the apparent size of the two adatoms to match the superimposed surface lattice pattern. The full apparent size of Au adatoms on Au(111) is around 1 nm as shown in Figure 2b. (a) shows the two possible triangular hollow adsorption sites

Removal of toxic heavy metals from river water samples using a porous silica surface modified with a new β-ketoenolic host

• Said Tighadouini,
• Smaail Radi,
• Abderrahman Elidrissi,
• Khadija Haboubi,
• Maryse Bacquet,
• Stéphanie Degoutin,
• Mustapha Zaghrioui and
• Yann Garcia

Beilstein J. Nanotechnol. 2019, 10, 262–273, doi:10.3762/bjnano.10.25

• ). This indicates that the adsorption of metal ions occurs by a monolayer formation in the same limited number of adsorption sites on a homogeneous adsorbent surface. Thermodynamic modeling. The influence of temperature on the adsorption of Zn(II), Pb(II), Cd(II) and Cu(II) ions onto SiNL was evaluated

Graphene-enhanced metal oxide gas sensors at room temperature: a review

• Dongjin Sun,
• Yifan Luo,
• Marc Debliquy and
• Chao Zhang

Beilstein J. Nanotechnol. 2018, 9, 2832–2844, doi:10.3762/bjnano.9.264

• turn leads to a high specific surface area. Graphene enhances the conductivity of the composite materials, enabling the composite sensors to achieve a high response at low operating temperatures. Moreover, the introduction of graphene provides more adsorption sites at the surface of the composite so

• number of adsorption sites. Moreover, the TiO2–rGO sensor showed a better selectivity to NH3 than the pure rGO sensor owing to the acidic surface of TiO2 preferentially adsorbing primarily NH3. Ye et al. [74] stated that a TiO2–rGO sensor, fabricated via depositing GO and TiO2 nanoparticles on IDEs and

• , the specific surface area of vertical graphene sheets is extremely increased. The SnO2 nanoparticles on the VG sheets with the 3D structure provided numerous adsorption sites for target gas molecules. Apart from the abovementioned common MOS, some other MOS also have exceptional sensing properties

Controlling surface morphology and sensitivity of granular and porous silver films for surface-enhanced Raman scattering, SERS

• Sherif Okeil and
• Jörg J. Schneider

Beilstein J. Nanotechnol. 2018, 9, 2813–2831, doi:10.3762/bjnano.9.263

• ) compared to the continuous silver network as in case of the thicker 200 nm silver film. Therefore, in the 200 nm silver films more adsorption sites for the analyte are created and an increased SERS effect is observed for a particular concentration of RhB. Thus, for the 10 nm silver films hydrogen and argon

Nanocellulose: Recent advances and its prospects in environmental remediation

• Katrina Pui Yee Shak,
• Yean Ling Pang and
• Shee Keat Mah

Beilstein J. Nanotechnol. 2018, 9, 2479–2498, doi:10.3762/bjnano.9.232

• nanocellulose surfaces can improve their function as magnetite-based adsorbents for arsenic removal. It is proven that amino groups accessible for iron coordination result in a larger number of adsorption sites on the nanocellulose surface as compared to MFC. In addition, nanocellulose has also been proposed as

ZnO-nanostructure-based electrochemical sensor: Effect of nanostructure morphology on the sensing of heavy metal ions

• Marina Krasovska,
• Vjaceslavs Gerbreders,
• Irena Mihailova,
• Andrejs Ogurcovs,
• Eriks Sledevskis,
• Andrejs Gerbreders and
• Pavels Sarajevs

Beilstein J. Nanotechnol. 2018, 9, 2421–2431, doi:10.3762/bjnano.9.227

• water or water vapour results in the formation of negatively charged hydroxy (OH−) groups, which can themselves act as new adsorption sites on the ZnO surface. The adsorption mechanism is based on the interaction of positively charged metallic ions with negatively charged hydroxy groups on the ZnO

Electrospun one-dimensional nanostructures: a new horizon for gas sensing materials

• Muhammad Imran,
• Nunzio Motta and
• Mahnaz Shafiei

Beilstein J. Nanotechnol. 2018, 9, 2128–2170, doi:10.3762/bjnano.9.202

• semiconductor surface adsorption sites, enhancing oxygen adsorption at the grain surface, leading to improvement in the sensing response. The Pt catalyst also may cause an increase in the response. As the temperature increases up to 500 °C, the response decreases. A response time of 1 s for a 0.08 wt % Pt-doped

Synthesis of carbon nanowalls from a single-source metal-organic precursor

• André Giese,
• Sebastian Schipporeit,
• Volker Buck and
• Nicolas Wöhrl

Beilstein J. Nanotechnol. 2018, 9, 1895–1905, doi:10.3762/bjnano.9.181

• surface. Surface diffusion can generally be considered as particles moving between adjacent adsorption sites on a surface. This motion strongly depends on the energy of the particle at the surface, typically increasing with increasing temperature, as well as on the various surface properties influencing

Improving the catalytic activity for hydrogen evolution of monolayered SnSe_2(1−x)S_2x by mechanical strain

• Sha Dong and
• Zhiguo Wang

Beilstein J. Nanotechnol. 2018, 9, 1820–1827, doi:10.3762/bjnano.9.173

• agree with the reported by Huang et al. [36] with random SnSe2(1−x)S2x alloys. The bandgap evolution of monolayer SnSe2(1−x)S2x shows a band-bowing effect [36]. There are three possible adsorption sites for hydrogen on pristine SnS2 and SnSe2 monolayers, i.e., the top of the Sn site, the centre of a

• hexagonal site, and the top of S/Se atoms. Because of the symmetry breaking in SnSe2(1−x)S2x monolayers, the number of possible adsorption sites is increased. For example, there are six adsorption sites for hydrogen on the SnSeS monolayer, as shown in Figure 2, i.e., the top of S (TS) and Se (TSe) atoms

• energetically stable adsorption sites for hydrogen, which will be relaxed to near the S or Se atoms. Thus, we considered the sites on top of the S and Se atoms as adsorption sites for hydrogen in the following part of this paper. The Gibbs free energies of hydrogen adsorption on the basal plane of the monolayer

SO₂ gas adsorption on carbon nanomaterials: a comparative study

• Deepu J. Babu,
• Divya Puthusseri,
• Frank G. Kühl,
• Sherif Okeil,
• Michael Bruns,
• Manfred Hampe and
• Jörg J. Schneider

Beilstein J. Nanotechnol. 2018, 9, 1782–1792, doi:10.3762/bjnano.9.169

• due to the parallel stacking on CNTs in such VACNT bundles, on the groove sites present at the intersection of two CNTs, as well as on the outer periphery [28]. These different adsorption sites vary in their adsorption energies due to the difference in the coordination number of carbon atoms and

• curvature effects [28][29]. The presence of these multiple well-defined and reproducible adsorption sites makes VACNTs an ideal model structure for investigating and understanding gas adsorption in one-dimensional carbon materials. In our previous works, we have shown the successful application of VACNTs as

• and SWNTs lie on the same line while VACNTs exhibits a higher SO2 adsorption capacity. The SO2 uptake of Norit R1 Extra is no longer in line with the specific surface at a pressure of 3 bar. This is because, unlike other adsorbents, all the microporous adsorption sites of Norit R1 Extra are already

Free-radical gases on two-dimensional transition-metal disulfides (XS₂, X = Mo/W): robust half-metallicity for efficient nitrogen oxide sensors

• Chunmei Zhang,
• Yalong Jiao,
• Fengxian Ma,
• Sri Kasi Matta,
• Steven Bottle and
• Aijun Du

Beilstein J. Nanotechnol. 2018, 9, 1641–1646, doi:10.3762/bjnano.9.156

• NOx onto MoS2, indicating highly thermal stability.” Conclusion We have presented monolayer XS2 (X = Mo, W) as NO sensor based on first principles studies. The adsorption sites and energy for NO and NO2 molecules on MoS2 or WS2 layers have been studied. The calculations were carried out with different