Strain-induced bandgap engineering in 2D ψ-graphene materials: a first-principles study

• Kamal Kumar,
• Nora H. de Leeuw,
• Jost Adam and
• Abhishek Kumar Mishra

Beilstein J. Nanotechnol. 2024, 15, 1440–1452, doi:10.3762/bjnano.15.116

• pliable displays and as strengthening material in composites [2][3][4]. It has also gained considerable attention among researchers for its application in hydrogen storage, owing to its good adsorption capacity and controllable storage and re-release of hydrogen at efficient temperatures [4][5]. The

• ]. Although a successful experimental synthesis of ψ-graphene has not yet been realized, many theoretical investigations have been carried out by different research teams to study its various potential applications in sensors, lithium-ion batteries, and hydrogen storage [16][39][42]. We have recently employed

• an anode material in Li-ion batteries [16]. Theoretical investigations also suggest that when ψ-graphene is decorated with transition metals like zirconium, yttrium, and titanium, it can serve as an excellent adsorbent for hydrogen storage [42][44][45]. DFT calculations have shown that the adsorption

Ca_n neutral clusters: a two-step G₀W₀ and DFT benchmark

• Sunila Bakhsh,
• Sameen Aslam,
• Muhammad Khalid,
• Muhammad Sohail,
• Sundas Zafar,
• Sumayya Abdul Wadood,
• Kareem Morsy and
• Muhammad Aamir Iqbal

Beilstein J. Nanotechnol. 2024, 15, 1010–1016, doi:10.3762/bjnano.15.82

• ; density functional theory; G0W0 approximation; ionization potentials; magic clusters; Introduction Calcium metal has a closed shell structure and belongs to the group IIA alkaline-earth metals [1]. It has been widely used in carbon-chemical engineering (coating fullerene in hydrogen storage), optics, and

• -capacity hydrogen storage [8]. As cluster size grows, the electronic configuration changes its semiconducting behavior from nonmetal to metallic due to the overlap between the s and p orbitals. Moreover, the geometry of clusters is related to their structural properties. Most of the studies on calcium

LED-light-activated photocatalytic performance of metal-free carbon-modified hexagonal boron nitride towards degradation of methylene blue and phenol

• Nirmalendu S. Mishra and
• Pichiah Saravanan

Beilstein J. Nanotechnol. 2022, 13, 1380–1392, doi:10.3762/bjnano.13.114

• of electrons in the HBN lattice. This results in photoinactivity due to a wider bandgap (5.5 eV) and limits its applicability to adsorption, drug delivery, insulators, flame retardants, hydrogen storage, among others [3][4][5][6][7][8][9]. This dictates the development of various innovative

Progress and innovation of nanostructured sulfur cathodes and metal-free anodes for room-temperature Na–S batteries

• Marina Tabuyo-Martínez,
• Bernd Wicklein and
• Pilar Aranda

Beilstein J. Nanotechnol. 2021, 12, 995–1020, doi:10.3762/bjnano.12.75

Growth of lithium hydride thin films from solutions: Towards solution atomic layer deposition of lithiated films

• Ivan Kundrata,
• Karol Fröhlich,
• Lubomír Vančo,
• Matej Mičušík and
• Julien Bachmann

Beilstein J. Nanotechnol. 2019, 10, 1443–1451, doi:10.3762/bjnano.10.142

• applications in electrodes, hydrogen storage [25], fuel cells [26][27], and neutron shielding [28]. Illustration of the experimental deposition chamber. Top view, without cover. The chamber is closed from the top and then sequentially flooded with solutions. Chamber cover after deposition. The shape of the

Disorder in H⁺-irradiated HOPG: effect of impinging energy and dose on Raman D-band splitting and surface topography

• Lisandro Venosta,
• Noelia Bajales,
• Sergio Suárez and
• Paula G. Bercoff

Beilstein J. Nanotechnol. 2018, 9, 2708–2717, doi:10.3762/bjnano.9.253

• clear explanation of the dependence of the D-band components on the irradiation parameters together with the type of defect is still a challenge. Hydrogen-irradiated carbon allotropes have received special attention as promising materials to develop hydrogen storage devices [16][17][18][19][20][21], as

• observed, probably due to the bursting of the stored H2 molecules inside the HOPG matrix. This last effect may not only hint a potential path of patterning, but also contribute to the current interest of developing carbon-based materials for hydrogen storage. Raman spectra of irradiated HOPG (LD-LE, LD-HE

Electrodeposition of reduced graphene oxide with chitosan based on the coordination deposition method

• Mingyang Liu,
• Yanjun Chen,
• Chaoran Qin,
• Zheng Zhang,
• Shuai Ma,
• Xiuru Cai,
• Xueqian Li and
• Yifeng Wang

Beilstein J. Nanotechnol. 2018, 9, 1200–1210, doi:10.3762/bjnano.9.111

• and good adsorption capacity [1][2].Graphene has a diverse range of applications in solar cells, hydrogen storage materials, electroluminescent devices and electrode materials [3][4][5]. In particular, graphene or reduced graphene oxide (rGO) and biopolymer (e.g., gellan gum, chitosan, and alginate

Synthesis of metal-fluoride nanoparticles supported on thermally reduced graphite oxide

• Alexa Schmitz,
• Kai Schütte,
• Vesko Ilievski,
• Juri Barthel,
• Laura Burk,
• Rolf Mülhaupt,
• Junpei Yue,
• Bernd Smarsly and
• Christoph Janiak

Beilstein J. Nanotechnol. 2017, 8, 2474–2483, doi:10.3762/bjnano.8.247

• important technical applications [15][16][17][18][19][20][21][22]. They can be used as composite materials [23][24], in chemical sensors [25], electrodes for fuel cells [26][27][28], for catalysis [29][30][31][32] or for hydrogen storage [33]. Because of their high ionic charge, polarity and dielectric

Adsorption and diffusion characteristics of lithium on hydrogenated α- and β-silicene

• Fadil Iyikanat,
• Ali Kandemir,
• Cihan Bacaksiz and
• Hasan Sahin

Beilstein J. Nanotechnol. 2017, 8, 1742–1748, doi:10.3762/bjnano.8.175

• chemically [31][32]. It was reported that the hydrogen storage capacity and conductivity of single-walled carbon nanotubes could be enhanced by doping with Li and K [33]. The adsorption of Li atoms on the graphene surface was extensively studied [34][35][36]. It was found that the interaction of alkali metal

Two-dimensional carbon-based nanocomposites for photocatalytic energy generation and environmental remediation applications

• Suneel Kumar,
• Ashish Kumar,
• Ashish Bahuguna,
• Vipul Sharma and
• Venkata Krishnan

Beilstein J. Nanotechnol. 2017, 8, 1571–1600, doi:10.3762/bjnano.8.159

Synthesis of graphene–transition metal oxide hybrid nanoparticles and their application in various fields

• Arpita Jana,
• Elke Scheer and
• Sebastian Polarz

Beilstein J. Nanotechnol. 2017, 8, 688–714, doi:10.3762/bjnano.8.74

• %), practically independent of the wavelength [10]. Due to these superior properties, it holds great promise for potential applications in many technological fields such as nanoelectronics [11], hydrogen storage, supercapacitors [12] and sensors [13]. Despite its many interesting properties, graphene has a strong

Fundamental properties of high-quality carbon nanofoam: from low to high density

• Natalie Frese,
• Shelby Taylor Mitchell,
• Christof Neumann,
• Amanda Bowers,
• Armin Gölzhäuser and
• Klaus Sattler

Beilstein J. Nanotechnol. 2016, 7, 2065–2073, doi:10.3762/bjnano.7.197

• ]. Hydrogen thermoporometry was used to determine the pore architecture of gold and titania nanofoams [6]. Nanofoams from low-mass elements are interesting with respect to possible energy harvesting applications, e.g., high hydrogen storage capacity of 10 wt % in Be nanofoam has been predicted [7]. Besides

Development of adsorptive membranes by confinement of activated biochar into electrospun nanofibers

• Mehrdad Taheran,
• Mitra Naghdi,
• Satinder K. Brar,
• Emile Knystautas,
• Mausam Verma,
• Rao. Y. Surampalli and
• Jose. R. Valero

Beilstein J. Nanotechnol. 2016, 7, 1556–1563, doi:10.3762/bjnano.7.149

• metallic ions, malachite green and methylene blue from water. Embedding carbonaceous materials, such as carbon nanotubes and graphene in NFMs has been investigated for different applications, such as glucose sensors, hydrogen storage and enzyme immobilization [18][19]. However, to the best of our knowledge

In situ characterization of hydrogen absorption in nanoporous palladium produced by dealloying

• Eva-Maria Steyskal,
• Christopher Wiednig,
• Norbert Enzinger and
• Roland Würschum

Beilstein J. Nanotechnol. 2016, 7, 1197–1201, doi:10.3762/bjnano.7.110

• /bjnano.7.110 Abstract Palladium is a frequently used model system for hydrogen storage. During the past few decades, particular interest was placed on the superior H-absorption properties of nanostructured Pd systems. In the present study nanoporous palladium (np-Pd) is produced by electrochemical

• reversible actuation clearly exceeds the values found in the literature, which is most likely due to the unique structure of np-Pd with an extraordinarily high surface-to-volume ratio. Keywords: dealloying; dilatometry; hydrogen storage; nanoporous palladium; resistometry; Findings The knowledge about the

• remarkable hydrogen absorption properties of palladium dates back to the mid-nineteenth century [1] and has been studied intensively ever since. Even though palladium itself does not possess technical relevance as a hydrogen storage material due to its high price and rather low achievable H storage densities

In situ observation of deformation processes in nanocrystalline face-centered cubic metals

• Aaron Kobler,
• Christian Brandl,
• Horst Hahn and
• Christian Kübel

Beilstein J. Nanotechnol. 2016, 7, 572–580, doi:10.3762/bjnano.7.50

• dislocation-driven grain rotation can still be attributed to dislocation formation, propagation and adsorption [13][22]. The understanding of the active deformation mechanisms is essential to support the application of NC metals, for example, in microelectrical mechanical systems (MEMS) [23], hydrogen storage

Case studies on the formation of chalcogenide self-assembled monolayers on surfaces and dissociative processes

• Yongfeng Tong,
• Tingming Jiang,
• Azzedine Bendounan,
• Makri Nimbegondi Kotresh Harish,
• Angelo Giglia,
• Stefan Kubsky,
• Fausto Sirotti,
• Luca Pasquali,
• Srinivasan Sampath and
• Vladimir A. Esaulov

Beilstein J. Nanotechnol. 2016, 7, 263–277, doi:10.3762/bjnano.7.24

• various applications such as catalysis, sensor development, hydrogen storage, thin films, and molecular electronics has focused on the study of self-assembled monolayers (SAMs) with different combinations of molecular architecture, and in particular, different molecule anchoring head groups. The latter

• particular the characteristics of charge transport through such a sulfidic interface layer would be strongly affected. In the context of the use of nanoparticles in various applications [49][50][51][52] such as in catalysis, sensing or hydrogen storage, capping the nanoparticles using thiols leads to

• . This has obvious implications in hydrogen storage applications, for example, where hydrogen permeation into Pd [52] is inhibited by a sulfidic layer. While it might not seem surprising that such dissociative processes may take place on reactive substrates, it is noteworthy that this has been invoked

Metal hydrides: an innovative and challenging conversion reaction anode for lithium-ion batteries

• Luc Aymard,
• Yassine Oumellal and
• Jean-Pierre Bonnet

Beilstein J. Nanotechnol. 2015, 6, 1821–1839, doi:10.3762/bjnano.6.186

• which share the knowledge of both hydrogen-storage and lithium-anode communities. Keywords: conversion reaction; lithium-ion batteries; metal hydrides; Review Introduction To satisfy the continuously raising need for energy is now a key priority worldwide. The challenge is to obtain environmentally

• shown promising results [62][63]. Thus, for solid-state hydrogen storage applications, very fast hydrogen absorption/desorption kinetics have been indeed confirmed for nanoscale Mg hydride (MgH2) confined into the porosity of different carbon hosts [64][65] or chemical matrices [66][67]. Very recently

• diagram of Nakaya et al. [72]. Mass production and applications of such materials in the field of hydrogen storage and batteries technologies will be an interesting challenge for the next decade. IV.5 Use of computational methods to look for better materials Computational methods can also offer

Simple approach for the fabrication of PEDOT-coated Si nanowires

• Mingxuan Zhu,
• Marielle Eyraud,
• Judikael Le Rouzo,
• Nadia Ait Ahmed,
• Florence Boulc’h,
• Claude Alfonso,
• Philippe Knauth and
• François Flory

Beilstein J. Nanotechnol. 2015, 6, 640–650, doi:10.3762/bjnano.6.65

• research topic for many applications such as photovoltaics [1], lithium batteries [2], hydrogen storage [3] and optoelectronic devices [4] due to their unique properties with respect to visible light management [5][6][7]. Using an electroless etching method, a reflectivity as low as 1.3% over the entire

Filling of carbon nanotubes and nanofibres

• Reece D. Gately and
• Marc in het Panhuis

Beilstein J. Nanotechnol. 2015, 6, 508–516, doi:10.3762/bjnano.6.53

• surface area (SSA, 1315 m2/g) [6] makes MWCNTs an ideal material for application in hydrogen storage [7], capacitors [8] and sensing [9]. Single-walled carbon nanotubes (SWCNTs) were discovered during investigations into the filling of MWCNTs with iron and cobalt [10][11]. Rather than producing a filled

• ], leaving much to be discovered as to how this unique internal “layering” can assist with self-assembly and size-controlled particle growth. Conclusion The filling of TCNSs has shown much promise regarding the synthesis of nanowires, hydrogen storage, and drug delivery. Although most of the research has

Nanoparticle shapes by using Wulff constructions and first-principles calculations

• Georgios D. Barmparis,
• Zbigniew Lodziana,
• Nuria Lopez and
• Ioannis N. Remediakis

Beilstein J. Nanotechnol. 2015, 6, 361–368, doi:10.3762/bjnano.6.35

• focus to three recent extensions: active sites of metal nanoparticles for heterogeneous catalysis, ligand-protected nanoparticles generated as colloidal suspensions and nanoparticles of complex metal hydrides for hydrogen storage. Conclusion: Wulff construction, in particular when linked to first

• -principles calculations, is a powerful tool for the analysis and prediction of the shapes of nanoparticles and tailor the properties of shape-inducing species. Keywords: density functional theory (DFT); hydrogen storage; multi-scale simulations; nanoparticles; surface energies; surfactants; Wulff

• and in this way anisotropy can be easily induced [60]. A typical model for a metal surface in equilibrium with surfactants is shown in Figure 3. Complex materials Complex materials such as those proposed in hydrogen storage also benefit from nanoparticle properties that are linked to improved atomic

Synthesis of boron nitride nanotubes and their applications

• Saban Kalay,
• Zehra Yilmaz,
• Ozlem Sen,
• Melis Emanet,
• Emine Kazanc and
• Mustafa Çulha

Beilstein J. Nanotechnol. 2015, 6, 84–102, doi:10.3762/bjnano.6.9

• applications due to their unique physicochemical properties including high hydrophobicity, heat and electrical insulation, resistance to oxidation, and hydrogen storage capacity. They are also valued for their possible medical and biomedical applications including drug delivery, use in biomaterials, and

• have a partially ionic character, which causes a gap between the valence and conduction bands. Therefore, the B–N bonds behave as a wide band gap semiconductor. Some relevant properties of BNNTs are as follows: high hydrophobicity, resistance to oxidation and heat, high hydrogen storage capacity and

• et al. fabricated a glass composite by adding 4 wt % BNNTs and measured the strength and fracture toughness as 90% and 35%, respectively, which were greater than that of the constituents [10]. BNNTs also have significant hydrogen storage capacity, which was measured as 0.85 wt % – two times larger

Liquid fuel cells

• Grigorii L. Soloveichik

Beilstein J. Nanotechnol. 2014, 5, 1399–1418, doi:10.3762/bjnano.5.153

• their application. In general, in fuel cell systems oxygen is supplied by pumping air through the cathode, and hydrogen is stored on-site. Several types of hydrogen storage are currently considered: compressed gas, liquid hydrogen, metal hydrides (thermal release) or chemical hydrides (hydrolysis) [14

• requires substantial thermal energy, which is technically challenging due to their low thermal conductivity. The dehydrogenation of methylcyclohexane to toluene for both transportation and seasonal hydrogen storage was proposed 20 years ago [18]. Later the less volatile decalin/naphtalene couple with 7.3

• reactions, a very important factor for energy storage, was reported to be over 99% for different classes of LOHCs and a promising cycling behavior was demonstrated [23][24]. The use of LOHCs, such as cycloalkanes, for hydrogen storage allows for the use of the existing liquid fuel infrastructure with

Synthesis, characterization, and growth simulations of Cu–Pt bimetallic nanoclusters

• Subarna Khanal,
• Ana Spitale,
• Nabraj Bhattarai,
• Daniel Bahena,
• J. Jesus Velazquez-Salazar,
• Sergio Mejía-Rosales,
• Marcelo M. Mariscal and
• Miguel José-Yacaman

Beilstein J. Nanotechnol. 2014, 5, 1371–1379, doi:10.3762/bjnano.5.150

• electrocatalytic performance towards the oxidation of CO [18][19], methanol oxidation reactions (MOR) [20][21][22][23][24], polymer electrolyte membrane fuel cells (PEMFCs) [15][25][26][27][28], hydrogen storage [29][30], and detecting hydrogen [31]. For instance, Wu et al. [32] studied a series of Pt-based

Mesoporous cerium oxide nanospheres for the visible-light driven photocatalytic degradation of dyes

• Subas K. Muduli,
• Songling Wang,
• Shi Chen,
• Chin Fan Ng,
• Cheng Hon Alfred Huan,
• Tze Chien Sum and
• Han Sen Soo

Beilstein J. Nanotechnol. 2014, 5, 517–523, doi:10.3762/bjnano.5.60

• semiconductors have been explored for the visible-light driven photocatalytic degradation of pollutants and microbes, such as bismuth oxides [5][6] and cerium oxides [12][13]. CeO2 specifically has been applied in a number of sustainable energy applications lately, including oxidative catalysis, hydrogen storage

Synthesis of boron nitride nanotubes from unprocessed colemanite

• Saban Kalay,
• Zehra Yilmaz and
• Mustafa Çulha

Beilstein J. Nanotechnol. 2013, 4, 843–851, doi:10.3762/bjnano.4.95

• used to synthesize boron nitride nanotubes (BNNT)s [3][4]. BNNTs, structural analogoues of carbon nanotube (CNT)s, have superior properties than CNTs due to their robust structure which resists high temperatures and harsh chemical conditions. They also have a high hydrogen storage capacity due to the

• ionic nature of the B–N bond [5]. In contrast to CNTs, the BNNTs have a constant and wide band-gap of 5.5 eV. Therefore, they are electrical isolators independent from their size or chirality. In recent studies, it has been indicated that the hydrogen storage capacity of BNNTs is two times greater than

• , hydrogen storage, and the improvement of the mechanical as well as the chemical durability of polymer composites. Experimental Material and methods Colemanite (Ca2B6O11·5H2O) was a gift from Eti Mine Works General Management (Turkey). Iron (III) oxide, iron (II, III) oxide, aluminum oxide, zinc oxide