Showing papers in "Journal of Physical Chemistry C in 2021"
TL;DR: In this article, the authors proposed a method for gas hydrates as a medium for energy storage and transport, gas separation, and carbon dioxide sequestration, which attracted substantial attention in energy and environmental research.
Abstract: Gas hydrates have attracted substantial attention in energy and environmental research as a medium for energy storage and transport, gas separation, and carbon dioxide sequestration. However, the f...
45 citations
26 citations
18 citations
TL;DR: In this article, a two-dimensional δ-phase carbon monochalcoated carbon dioxide (CMCO) was proposed for nanomechanical applications using first-principles calculations.
Abstract: Auxetic materials (negative Poisson’s ratio) are of exceptional importance for nanomechanical applications. Using first-principles calculations, we propose two-dimensional δ-phase carbon monochalco...
13 citations
TL;DR: In this article, the transition rates between spin states of emitters are controlled in a wide variety of fields ranging from quantum information science to the nanochemistry of free radicals, and the authors present an ap...
Abstract: Control over transition rates between spin states of emitters is crucial in a wide variety of fields ranging from quantum information science to the nanochemistry of free radicals. We present an ap...
12 citations
TL;DR: Direct ethanol fuel cells (DEFCs) are one of the resourceful and sustainable technologies for energy applications as mentioned in this paper, and they have been used to construct cost-effective and proficient electro...
Abstract: Direct ethanol fuel cells (DEFCs) are one of the resourceful and sustainable technologies for energy applications. Ethanol oxidation has been used to construct cost-effective and proficient electro...
10 citations
TL;DR: In this paper, the influence of morphology on ZnO nanostructures was investigated by comparing tetrapods of different sizes, nanorods, and nanorodes.
Abstract: The aim of this work was to investigate the influence of morphology on its electrochemical properties by comparing ZnO nanostructures in the forms of tetrapods of different sizes, nanorods, and nan...
10 citations
TL;DR: In this paper, the position of the Fermi level and the conductivity of the conductance were measured on various TiO2 single-crystal surfaces using the Kelvin probe.
Abstract: Electrochemical impedance spectroscopy, photoelectron spectroscopy, and Kelvin probe measurements on various TiO2 single-crystal surfaces show that the position of the Fermi level and the conductio...
10 citations
10 citations
TL;DR: In this article, the synthesis of single-atom catalysts (SACs) is one of the main challenges in heterogeneous catalysis and electrocatalysis since it requires substrates with high thermal/chemical stability on which SACs can be constructed.
Abstract: The synthesis of single-atom catalysts (SACs) is one of the main challenges in heterogeneous catalysis and electrocatalysis since it requires substrates with high thermal/chemical stability on whic...
9 citations
TL;DR: Although interfacial solution structure impacts environmental, biological, and technological phenomena, including colloidal stability, protein assembly, heterogeneous nucleation, and water desalina as discussed by the authors, it has not been studied in the literature.
Abstract: Although interfacial solution structure impacts environmental, biological, and technological phenomena, including colloidal stability, protein assembly, heterogeneous nucleation, and water desalina...
TL;DR: Atomically precise metal nanoclusters (NCs) in the quantum size range have emerged as a unique class of materials and exhibit intriguing, molecular-like properties such as excitonic absorptio....
Abstract: Atomically precise metal nanoclusters (NCs) in the quantum size range have emerged as a unique class of materials. Such NCs exhibit intriguing, molecular-like properties such as excitonic absorptio...
TL;DR: Significant progress has been made in the field of a priori crystal structure prediction, with a number of recent remarkable success stories as discussed by the authors, and a brief outline of the methods that have been proposed.
Abstract: Significant progress has been made in the field of a priori crystal structure prediction, with a number of recent remarkable success stories. Herein, we briefly outline the methods that have been d...
TL;DR: In this article, the authors investigated the mechanism for N2O formation over CHA and Cu-CHA zeolite catalysts during NH3-SCR using density functional theory calculations.
Abstract: The mechanism for N2O formation over CHA and Cu-CHA zeolite catalysts during NH3-SCR is investigated using density functional theory calculations. Direct NH4NO3 decomposition, which is commonly regarded as the main source of N2O, is found to be associated with high barriers in the absence of Bronsted acid sites. Although Bronsted acid sites promote NH4NO3 decomposition, it is still a highly activated process. Low-temperature N2O formation is instead found to be connected with an NO + NH3 reaction over Cu-sites. In particular, N2O can be formed from H2NNO with a low barrier over Cu-OOH-Cu complexes, which are proposed intermediates in the catalytic cycle for NH3-SCR over Cu-CHA. This finding provides an explanation for the experimentally observed low-temperature N2O formation and the relation between Cu loading and N2O formation. The proposed mechanisms open up strategies to enhance the selectivity to N2 during NH3-SCR.
TL;DR: In this paper, Diborane (B2H6) is a promising molecular precursor for atomic precision p-type doping of silicon that has recently been experimentally demonstrated.
Abstract: Diborane (B2H6) is a promising molecular precursor for atomic precision p-type doping of silicon that has recently been experimentally demonstrated [Skereň Nat. Electron. 2020]. We use density func...
TL;DR: In this paper, a wide range of inorganic nanomaterials with many fascinating properties and application potentials in widespread fields may be synthesized by wet chemical synthetic routes to achieve scientific a...
Abstract: A wide range of inorganic nanomaterials with many fascinating properties and application potentials in widespread fields may be synthesized by wet chemical synthetic routes. To achieve scientific a...
TL;DR: The strategy of a new generation of light harvesting systems based on two-dimensional (2D) colloidal semiconductor nanoplatelets (NPLs) is an emerging field of research owing to the strong confinem... as mentioned in this paper.
Abstract: The strategy of a new generation of light-harvesting systems based on two-dimensional (2D) colloidal semiconductor nanoplatelets (NPLs) is an emerging field of research owing to the strong confinem...
TL;DR: In this article, the success of carbon nanomaterials in many applications, such as sensing, energy storage, and catalysis, relies on the selection, synthesis, and tailoring of the surface properties.
Abstract: Successful deployment of carbon nanomaterials in many applications, such as sensing, energy storage, and catalysis, relies on the selection, synthesis, and tailoring of the surface properties. Pred...
TL;DR: There has been significant interest in using DNA origami nanostructures as scaffolds to organize dye molecules into networks for a variety of applications.
Abstract: There has been significant interest in using DNA origami nanostructures as scaffolds to organize dye molecules into networks for a variety of applications. Such networks rely on having efficient en...
TL;DR: Spin polarization in the electron transmission of radicals is important for understanding single-molecule conductance experiments focusing on shot noise, Kondo properties, or magnetoresistance as mentioned in this paper. But spin polarization in electron transmission is not useful for particle physics.
Abstract: Spin polarization in the electron transmission of radicals is important for understanding single-molecule conductance experiments focusing on shot noise, Kondo properties, or magnetoresistance. We ...
TL;DR: In this article, the surface states of a solid material that terminate at a surface are considered, and the fundamental limitation has prohibited systematic analysis of surface states is overcome. But the problem is not solved.
Abstract: Surface states—the electronic states found in a solid material that terminate at a surface—are usually vulnerable to contamination and defects. This fundamental limitation has prohibited systematic...
TL;DR: LiNi0.6Mn0.2Co 0.2O2 (NMC622) offers a unique balance of thermal stability and energy density, t....
Abstract: Ni-rich NMC materials are a particularly promising class of Li-ion cathodes for various applications. LiNi0.6Mn0.2Co0.2O2 (NMC622) offers a unique balance of thermal stability and energy density, t...
TL;DR: The β-Ga2O3 is a highly promising semiconductor for a deep ultraviolet (UV) emitter owing to its wide band gap, which significantly varies in the range of 4.49-4.74 eV due to its optical trirefring as mentioned in this paper.
Abstract: β-Ga2O3 is a highly promising semiconductor for a deep ultraviolet (UV) emitter owing to its wide band gap, which significantly varies in the range of 4.49–4.74 eV because of its optical trirefring...
TL;DR: In this paper, photosensitive dielectric and conductivity relaxation was observed in all inorganic lead-free Cs3Bi2Cl9 perovskite single crystals.
Abstract: Photosensitive dielectric and conductivity relaxation was observed in all inorganic lead-free Cs3Bi2Cl9 perovskite single crystals. Using impedance and modulus spectroscopy in dark and with subsequ...
TL;DR: In this paper, the modular path integral (MPI) and small matrix path integral(SMatPI) methods were used to obtain numerically exact, fully quantum mechanical results for the excitation energy transfer (EET) dyn
Abstract: We use the modular path integral (MPI) and the small matrix path integral (SMatPI) methods to obtain numerically exact, fully quantum mechanical results for the excitation energy-transfer (EET) dyn...
TL;DR: In this article, the perovskite crystal structure of FAPbI3 was stabilized by stabilisation of the crystal structure while preserving its excellent optoelectronic properties.
Abstract: Recent developments in the field of high efficiency perovskite solar cells are based on stabilization of the perovskite crystal structure of FAPbI3 while preserving its excellent optoelectronic pro...
TL;DR: In this article, the role of the nanofillers via molecular dynamics simulations under different deformation scenarios, mimicking a maximum and minimum load transfer scenario from the polymer matrix.
Abstract: The mechanical performance of nanomaterial-reinforced polymer nanocomposites is a prerequisite for their engineering implementations, which is largely determined by the interfacial load transfer efficiency. This work investigates the role of the nanofillers via molecular dynamics simulations under different deformation scenarios, mimicking a maximum and minimum load transfer scenario from the polymer matrix. On the basis of the polyethylene (PE) nanocomposite reinforced by a new nanofiller-carbon nanothread (NTH), we find that the loading conditions dominantly determine its enhancement effect on the mechanical properties of the PE nanocomposite. Under tensile deformation, the ultimate tensile strength of the PE nanocomposite receives around 61 to 211% increment when the filler deforms simultaneously with the PE matrix. However, such enhancement is largely suppressed when the NTH is deforming nonsimultaneously. Similar results are observed from the compressive deformation. Specifically, both morphology and functionalization are found to alter the enhancement effect from the NTH fillers, while also relying on the loading directions. Overall, this work provides an in-depth understanding of the role of the nanofiller. The observations signify the importance of establishing effective load transfer at the interface, which could benefit the design and fabrication of high-performance polymer nanocomposites.
TL;DR: In this article, a flow-electrode capacitive deionization (FCDI) technology can achieve continuous desalination via the electrodialysis coupling method, however, electrical energy is still highly consumed.
Abstract: Flow-electrode capacitive deionization (FCDI) technology can achieve continuous desalination via the electrodialysis coupling method. However, electrical energy is still highly consumed. In this wo...
TL;DR: The two-dimensional (2D)/threedimensional (3D) heterojunction perovskite solar cell (PSC) has recently been recognized as a promising photovoltaic structure for achieving high efficiency and long-lived.
Abstract: The two-dimensional (2D)/three-dimensional (3D) heterojunction perovskite solar cell (PSC) has recently been recognized as a promising photovoltaic structure for achieving high efficiency and long-...
TL;DR: In this article, the potential of zero free charge (pzfc) of Cu(111) in alkaline electrolyte at different pH values through application of nanosecond laser pulses and corresponding interfacial structure changes by in situ electrochemical scanning tunneling microscopy imaging.
Abstract: Copper (Cu) is a unique electrocatalyst, which is able to efficiently oxidize CO at very low overpotentials and reduce CO2 to valuable fuels with reasonable Faradaic efficiencies. Yet, knowledge of its electrochemical properties at the solid/liquid interface is still scarce. Here, we present the first two-stranded correlation of the potential of zero free charge (pzfc) of Cu(111) in alkaline electrolyte at different pH values through application of nanosecond laser pulses and the corresponding interfacial structure changes by in situ electrochemical scanning tunneling microscopy imaging. The pzfc of Cu(111) at pH 13 is identified at -0.73 VSHE in the apparent double layer region, prior to the onset of hydroxide adsorption. It shifts by (88 ± 4) mV to more positive potentials per decreasing pH unit. At the pzfc, Cu(111) shows structural dynamics at both pH 13 and pH 11, which can be understood as the onset of surface restructuring. At higher potentials, full reconstruction and electric field dependent OH adsorption occurs, which causes a remarkable decrease in the atomic density of the first Cu layer. The expansion of the Cu-Cu distance to 0.3 nm generates a hexagonal Moire pattern, on which the adsorbed OH forms a commensurate (1 × 2) adlayer structure with a steady state coverage of 0.5 monolayers at pH 13. Our experimental findings shed light on the true charge distribution and its interrelation with the atomic structure of the electrochemical interface of Cu.