Showing papers in "Journal of Physical Chemistry C in 2021"
126 citations
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...
78 citations
69 citations
67 citations
TL;DR: The crystal orbital bond index (COBI) as discussed by the authors is a new and intuitive method for quantifying covalent bonding in solid-state materials, which is based on the bond index by Wiberg and Mayer and extends their...
Abstract: The crystal orbital bond index (COBI) is a new and intuitive method for quantifying covalent bonding in solid-state materials. COBI is based on the bond index by Wiberg and Mayer and extends their ...
62 citations
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...
57 citations
56 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...
53 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...
51 citations
TL;DR: Graphitic carbon nitride (g-C3N4)/WO3/WS2 ternary heterojunctions were fabricated for the first time via in situ growing WO3 and WS2 on superior thin g-C 3N4 nanosheets.
Abstract: Graphitic carbon nitride (g-C3N4)/WO3/WS2 ternary heterojunctions were fabricated for the first time via in situ growing WO3 and WS2 on superior thin g-C3N4 nanosheets. A mechanic chemical prereact...
47 citations
TL;DR: The Frenkel exciton dissociation efficiency and the subsequent free charge carrier migration rate mainly determine the photocatalytic property of polymeric carbon nitride (PCN) as discussed by the authors.
Abstract: The Frenkel exciton dissociation efficiency and the subsequent free charge carrier migration rate mainly determine the photocatalytic property of polymeric carbon nitride (PCN). Herein, by postcalc...
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 structural, optical, carrier distribution and transport, and photocatalytic water splitting properties of pristine and strained MoSi2N4 monolayers were systematically analyzed based on first-principles calculations and electron-phonon interaction theory.
Abstract: The recently synthesized two-dimensional (2D) MoSi2N4 material with a proper band gap and excellent environmental stability promises potential optoelectronic applications. On the basis of first-principles calculations and electron–phonon interaction theory, we systematically analyze the structural, optical, carrier distribution and transport, and photocatalytic water-splitting properties of pristine and strained MoSi2N4 monolayers. They are all found to be dynamically stable. Their optical absorption efficiencies are very high for photon energy larger than the respective band gap. Surprisingly, the optical absorption coefficient of tensile MoSi2N4 is as large as 106 cm–1 across 300–880 nm. To the best of our knowledge, this is the best among optoelectronic materials in the visible region. In addition, compressive strain results in spatial separation of photogenerated electrons and holes, which is beneficial for increasing their separation rates. Transport properties indicate that the lifetime and mean free path (MFP) of photogenerated electrons and holes are, respectively, on the scale of several femtoseconds and within 1.5 nm. Tensile strain notably increases them, becoming comparable to conventional semiconductor Si. Finally, pristine and strained MoSi2N4 monolayers are predicated to be able to photooxidize and photoreduce H2O with proper band edges and H2O adsorption capacities. These systematic characterizations not only deepen understanding of the physical and optoelectronic properties of MoSi2N4 but also indicate promising applications of MoSi2N4 in electronics, optoelectronics, and photocatalytic water splitting.
TL;DR: Solid electrolyte interphase (SEI) formation on Cu and its effect on Li plating are studied to understand the interplay between the Cu current collector surface chemistry and plated Li morphology.
Abstract: "Anode-free" batteries present a significant advantage due to their substantially higher energy density and ease of assembly in a dry air atmosphere. However, issues involving lithium dendrite growth and low cycling Coulombic efficiencies during operation remain to be solved. Solid electrolyte interphase (SEI) formation on Cu and its effect on Li plating are studied here to understand the interplay between the Cu current collector surface chemistry and plated Li morphology. A native interphase layer (N-SEI) on the Cu current collector was observed with solid-state nuclear magnetic resonance spectroscopy (ssNMR) and electrochemical impedance spectroscopy (EIS). Cyclic voltammetry (CV) and time-of-flight secondary ion mass spectrometry (ToF-SIMS) studies showed that the nature of the N-SEI is affected by the copper interface composition. An X-ray photoelectron spectroscopy (XPS) study identified a relationship between the applied voltage and SEI composition. In addition to the typical SEI components, the SEI contains copper oxides (Cu x O) and their reduction reaction products. Parasitic electrochemical reactions were observed via in situ NMR measurements of Li plating efficiency. Scanning electron microscopy (SEM) studies revealed a correlation between the morphology of the plated Li and the SEI homogeneity, current density, and rest time in the electrolyte before plating. Via ToF-SIMS, we found that the preferential plating of Li on Cu is governed by the distribution of ionically conducting rather than electronic conducting compounds. The results together suggest strategies for mitigating dendrite formation by current collector pretreatment and controlled SEI formation during the first battery charge.
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...
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 greenhouse gas CO2 via cycloaddition reactions to value-added cyclic carbonates or photocatalytic reduction of CO2 to produce desirable fuels is the most coveted, although challenging, e...
Abstract: Fixing the greenhouse gas CO2 via cycloaddition reactions to value-added cyclic carbonates or photocatalytic reduction of CO2 to produce desirable fuels is the most coveted, although challenging, e...
TL;DR: A highly active and stable Co9S8@CdIn2S4 heterostructure is constructed for photocatalytic H2 evolution under visible light and in a hierarchical hollow construction with closely connected heteroge...
Abstract: We construct here a highly active and stable Co9S8@CdIn2S4 heterostructure for photocatalytic H2 evolution under visible light. In a hierarchical hollow construction with closely connected heteroge...
TL;DR: In this paper, a nickel-doped ZnGa2O4 spinet transparent nano-glassceramics is presented, and the origins of both the persistent luminescence and photochromism are explored.
Abstract: Persistent luminescence and photochromism are two fascinating optical properties that involve charge trapping via defects and their release due to an external stimulation. In both processes, it is possible to define 1 (or on) and 0 (or off) optical states. Consequently, materials with one of these phenomena find major interest in view of designing smart, anticounterfeiting, and optical information storage devices. Combining both processes within a single material can lead to a new generation of information storage phosphors, in which it may be possible to obtain three different optical states by playing on the external stimulations applied on the material. For that purpose, the elaboration of nickel-doped ZnGa2O4 spinet transparent nano-glassceramics is presented in this work. The short-wave infrared (SWIR) emission, a broad band located at ca. 1275 nm, arises from Ni2+ cations located in gallium octahedral sites. SWIR persistent luminescence, arising from the same doping ion transition, can also be monitored after UV charging. Interestingly, UV irradiation not only leads to persistent luminescence charging but also to a reversible photochromism effect. By means of a complete optical characterization study combined with electron paramagnetic resonance measurements, the origins of both the persistent luminescence emission and the photochromism are explored. Finally, a discussion on the advantages of such a material combining both persistent luminescence and photochromism properties, leading to three possible optical states of the material, is dressed in view of possible optical memory systems.
TL;DR: The room-temperature sodium-sulfur (NaS) batteries have attracted remarkable attention because of their promise to deliver high capacity and low-cost earth-abundant sodium and sulfur.
Abstract: The room-temperature sodium–sulfur (Na–S) batteries have attracted remarkable attention because of their promise to deliver high-capacity and low-cost earth-abundant sodium and sulfur. However, the...
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...
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...
TL;DR: The effect of La-doping on the crystallographic structure and the Raman line-shape of CeO2 has been investigated in this paper, where X-ray diffraction analysis suggests that the lattice parameter and the Ce/La-O bond are affected.
Abstract: The effect of La-doping on the crystallographic structure and the Raman line-shape of CeO2 has been investigated. X-ray diffraction analysis suggests that the lattice parameter and the Ce/La–O bond...
TL;DR: In this paper, a series of lead-free halide double perovskites (DPs) have been proposed as a stable and greener alternative to very toxic lead-based perovs.
Abstract: Lead-free halide double perovskites (DPs) have emerged as a stable and greener alternative to very toxic lead-based perovskites owing to their outstanding photophysical properties. Here, a series o...
TL;DR: In this paper, the kinetics of aqueous outer-sphere electron-transfer (ET) reactions are determined in large part by noncovalent electrostatic interactions that originate from the surrounding electrolyte solution.
Abstract: The kinetics of aqueous outer-sphere electron-transfer (ET) reactions are determined in large part by noncovalent electrostatic interactions that originate from the surrounding electrolyte solution...