Showing papers in "Journal of Physical Chemistry C in 2020"
TL;DR: Electroreduction of CO2 is one of the most potential ways to realize CO2 recycle and energy regeneration and the development of high-performance electrocatalyst technology is key to promoting this technology.
Abstract: Electroreduction of CO2 is one of the most potential ways to realize CO2 recycle and energy regeneration. The key to promoting this technology is the development of high-performance electrocatalyst...
105 citations
TL;DR: In this article, an efficient core-shell p-n heterojunction of ZnIn2S was proposed for improving the activity of photocatalytic hydrogen evolution, which is crucial for photoexcited electrons and holes.
Abstract: The efficient separation of photoexcited electrons and holes is crucial for improving the activity of photocatalytic hydrogen evolution. Herein, an efficient core–shell p–n heterojunction of ZnIn2S...
99 citations
TL;DR: In this article, Sb2MoO6 was applied to the field of photocatalysis and employed to modify g-C3N4 for the first time so as to construct the Sb 2 MoO6/g-C 3N4 heterojunction.
Abstract: In this work, Sb2MoO6 was applied to the field of photocatalysis and employed to modify g-C3N4 for the first time so as to construct the Sb2MoO6/g-C3N4 heterojunction. Results reveal that 7.5% Sb2M...
97 citations
TL;DR: The band gap is an important parameter that determines light-harvesting capability of perovskite materials and it governs the performance of various optoelectronic devices such as solar cells, light-e...
Abstract: The band gap is an important parameter that determines light-harvesting capability of perovskite materials. It governs the performance of various optoelectronic devices such as solar cells, light-e...
87 citations
TL;DR: Low-dimensional metal halide perovskites possessing a large exciton binding energy have shown great promise in achieving efficient photonic emission required in the fields of lighting sources and d... as mentioned in this paper.
Abstract: Low-dimensional metal halide perovskites possessing a large exciton binding energy have shown great promise in achieving efficient photonic emission required in the fields of lighting sources and d...
84 citations
TL;DR: In this article, a microkinetic model for the ORR was developed, which incorporates field effects into the established computational hydrogen electrode model and showed that the model can be applied to the OORR.
Abstract: In this work, we develop a new microkinetic model for the oxygen reduction reaction (ORR) which incorporates field effects into the established computational hydrogen electrode model. We find that ...
74 citations
TL;DR: The reduction of 4-nitrophenol to 4-aminophenol with sodium borohydride (NaBH4) in aqueous media is by far the most widely used reaction for testing the catalytic performance of a lar...
Abstract: The reduction of 4-nitrophenol (4-NP) to 4-aminophenol (4-AP) with sodium borohydride (NaBH4) in aqueous media is by far the most widely used reaction for testing the catalytic performance of a lar...
73 citations
TL;DR: In this article, modified Ni-rich (LiNi0.8Co0.1Mn 0.1O2) materials are identified by K and Ti single-doping or comodification using a simple coprecip...
Abstract: To improve the performance–price ratio of cathode materials, some modified Ni-rich (LiNi0.8Co0.1Mn0.1O2) materials are identified by K and Ti single-doping or comodification using a simple coprecip...
67 citations
TL;DR: In contrast to the energy-extensive Haber-Bosch process, green production of ammonia (NH3) at ambient conditions remains as one of the main goals of the 21st century as mentioned in this paper.
Abstract: In contrast to the energy-extensive Haber–Bosch process, green production of ammonia (NH3) at ambient conditions remains as one of the main goals of the 21st century In this work, we systematicall
67 citations
TL;DR: The effect of spin polarization in conduction and in electric field-induced polarization was measured for double-stranded DNA oligonucleotides and oligopeptides of different lengths.
Abstract: The effect of spin polarization in conduction and in electric field-induced polarization was measured for double-stranded DNA oligonucleotides and oligopeptides of different lengths. These measurem...
66 citations
TL;DR: In this article, the authors proposed a method for large-scale renewable energy storage using carbon dioxide reduction of CO2ER to high-energy-density multicarbon products, for which searching for stab...
Abstract: Electrochemical reduction of carbon dioxide (CO2ER) to high-energy-density multicarbon products is a quite promising technique for large-scale renewable energy storage, for which searching for stab...
TL;DR: The phase transition of Co3O4 into CoO is demonstrated by the impact of shock waves and the mechanism is studied and reported in this article, where the required quantity of Co 3O4 nanoparticle (NPs) is synthesized by co...
Abstract: The phase transition of Co3O4 into CoO is demonstrated by the impact of shock waves and the mechanism is studied and reported. The required quantity of Co3O4 nanoparticle (NPs) is synthesized by co...
TL;DR: In this paper, a 3D thermally conductive network with 2D boron nitride nanosheet is proposed to enhance the thermal conductivity of epoxy composites.
Abstract: Herein, we report a new strategy to effectively enhance the thermal conductivity of epoxy composites by constructing a three-dimensional thermally conductive network with 2D boron nitride nanosheet...
TL;DR: The notion of defect tolerance has often been invoked to explain the excellent performance of halide perovskites in optoelectronic applications as mentioned in this paper, however, this concept has not been rigorously defi...
Abstract: The notion of “defect tolerance” has often been invoked to explain the excellent performance of halide perovskites in optoelectronic applications. However, this concept has not been rigorously defi...
TL;DR: The designability of metal-organic frameworks (MOFs) offers a promising platform for development of multifunctional electrocatalysts for hydrogen evolution reaction (HER), oxygen evolution reaction... as discussed by the authors.
Abstract: The designability of metal–organic frameworks (MOFs) offers a promising platform for development of multifunctional electrocatalysts for hydrogen evolution reaction (HER), oxygen evolution reaction...
TL;DR: In this paper, a combination of two emergent fields, type II van der Waals heterostructures and Janus structures, for the purpose of optimizing the harvesting efficiency was demonstrated.
Abstract: Using first-principles calculations, we demonstrate a combination of two emergent fields, type II van der Waals heterostructures and Janus structures, for the purpose of optimizing the harvesting o...
TL;DR: In this paper, the MoS2-supported Fe2 cluster was chosen as the catalyst for nitrogen reduction reaction (NRR) to produce ammonia, and the results showed that the Fe2/MoS2 exhibits high catalytic activity for electrochemical NRR.
Abstract: Synergistic
interactions within metal clusters help to improve
the catalytic activity of individual metal atoms and contribute to
advance the understanding of mechanisms in multisite catalysis. Herein,
the MoS2-supported Fe2 cluster was chosen as
the catalyst for nitrogen reduction reaction (NRR) to produce ammonia.
First-principles calculations reveal that the Fe2/MoS2 exhibits high catalytic activity for electrochemical NRR
and sheds light on the enzymatic mechanism which bears a low overpotential
of 0.21 V. Compared with a single Fe atom on MoS2, the
presence of a vicinal Fe atom (i.e., Fe2/MoS2) enables side-on adsorption of N2, which is propitious
to effective N–N bond activation. Whereas the Fe3/MoS2 catalyst, simply with one more Fe atom involved,
reduces electron depletion among Fe atoms and hence represses N2 adsorption. The origin of reasonable NRR catalysis of Fe2/MoS2 is further unveiled by natural charge population
and projected crystal orbital Hamilton population (pCOHP) analyses.
This investigation provides an effective strategy for designing active
catalysts with low cost and multisite synergy catalysis.
TL;DR: In this paper, the authors reported a new approach to tune HER activity for single-atom catalysts by changing the size and dimensionality of the carbon substrate while maintaining the same coordination environment.
Abstract: Single-atom catalysts
(SACs) are a new research frontier in electrocatalysis
such as in the hydrogen evolution reaction (HER). Recent theoretical
and experimental studies have demonstrated that certain M–N–C
(metal–nitrogen–carbon) based SACs exhibit excellent
performance for HER. Here we report a new approach to tune HER activity
for SACs by changing the size and dimensionality of the carbon substrate
while maintaining the same coordination environment. We screen the
3d, 4d, and 5d transition metal SACs in N-doped 2D graphene and nanographenes
of several sizes for HER using first-principles density functional
theory (DFT). Nanographenes containing V, Rh, and Ir are predicted
to have significantly enhanced HER activity compared to their 2D graphene
counterparts. We turn to machine learning to accurately predict the
free energy of hydrogen adsorption (ΔGH) based on various descriptors and compressed sensing to identify
key descriptors for activity, which can be used to further screen
for additional candidates.
TL;DR: In this paper, the first observation and characterization of super electrophilic metal cations on a solid support was provided, and the results of their combined experimental (Fourier transform infrared sp...
Abstract: We provide the first observation and characterization of super electrophilic metal cations on a solid support. For Pd/SSZ-13, the results of our combined experimental (Fourier transform infrared sp...
TL;DR: Fine-grained sediments and sedimentary rocks play important roles in a variety of modern energy technologies from petroleum geology to geological carbon sequestration and radioactive waste management.
Abstract: Fine-grained sediments and sedimentary rocks play important roles in a variety of modern energy technologies from petroleum geology to geological carbon sequestration and radioactive waste manageme...
TL;DR: In this paper, the optical/spectral and photothermal properties of bimetallic Au-Ag alloy versus core-shell nanoparticles are compared by numerical models supported by careful validation and examination of optical constants reported in the literature, which provides detailed physical insight for development of new Taylor-made plasmonic nanostructures.
Abstract: Bimetallic plasmonic nanoparticles enable tuning of the optical response and chemical stability by variation of the composition. The present numerical simulation study compares Ag–Au alloy, Ag@Au core–shell, and Au@Ag core–shell bimetallic plasmonic nanoparticles of both spherical and anisotropic (nanotriangle and nanorods) shapes. By studying both spherical and anisotropic (with LSPR in the near-infrared region) shapes, cases with and without interband transitions of Au can be decoupled. Explicit comparisons are facilitated by numerical models supported by careful validation and examination of optical constants of Au–Ag alloys reported in the literature. Although both Au–Ag core–shell and alloy nanoparticles exhibit an intermediary optical response between that of pure Ag and Au nanoparticles, there are noticeable differences in the spectral characteristics. Also, the effect of the bimetallic constitution in anisotropic nanoparticles is starkly different from that in spherical nanoparticles due to the absence of Au interband transitions in the former case. In general, the improved chemical stability of Ag nanoparticles by incorporation of Au comes with a cost of reduction in plasmonic enhancement, also applicable to anisotropic nanoparticles with a weaker effect. A photothermal heat transfer study confirms that increased absorption by the incorporation of Au in spherical Ag nanoparticles also results in an increased steady-state temperature. On the other hand, anisotropic nanoparticles are inherently better absorbers and hence better photothermal sources, and their photothermal properties are apparently not strongly affected by the incorporation of one metal in the other. This study of the optical/spectral and photothermal characteristics of bimetallic Au–Ag alloy versus core–shell nanoparticles provides detailed physical insight for development of new taylor-made plasmonic nanostructures
TL;DR: The simultaneous occurrence of gigantic piezoelectricity and Rashba effect in two-dimensional materials are unusually scarce as mentioned in this paper, and inversion symmetry occurring in MX3 (M= Ti, Zr, Hf; X= S, Se) monolayer is rare.
Abstract: The simultaneous occurrence of gigantic piezoelectricity and Rashba effect in two-dimensional materials are unusually scarce. Inversion symmetry occurring in MX3 (M= Ti, Zr, Hf; X= S, Se) monolayer...
TL;DR: In this paper, new highly energetic coordination polymers (ECPs) were successfully prepared by a facile chemical modification method based on functionalized graphene oxide (GO) sheets. Simple cross...
Abstract: In this study, new highly energetic coordination polymers (ECPs) were successfully prepared by a facile chemical modification method based on functionalized graphene oxide (GO) sheets. Simple cross...
TL;DR: The photocatalytic properties of cesium lead bromide (CsPbBr3) perovskite nanocrystals make them attractive for designing light harvesting assemblies as mentioned in this paper.
Abstract: The photocatalytic properties of cesium lead bromide (CsPbBr3) perovskite nanocrystals make them attractive for designing light harvesting assemblies. Often ignored, the surface chemistry can dicta...
TL;DR: In this article, the use of chiral cobalt oxide thin film electrocatalysts for the oxygen evolution reaction and how their spin polarization properties might be used to control electroch...
Abstract: This work explores the use of chiral cobalt oxide thin film electrocatalysts for the oxygen evolution reaction and examines how their spin polarization properties might be used to control electroch...
TL;DR: In this article, Nitrogen-doped carbon materials are shown to be promising metal-free catalysts for the electrochemical oxygen reduction reaction (ORR) and a better theoretical understanding on the nature of the active site(s) is provided.
Abstract: Nitrogen-doped carbon materials are promising metal-free catalysts for the electrochemical oxygen reduction reaction (ORR). A better theoretical understanding on the nature of the active site(s) wo...
TL;DR: Boron-dipyrromethene (BODIPY) molecules are widely used as laser dyes and have therefore become a popular research topic within recent years as mentioned in this paper.
Abstract: Boron-dipyrromethene (BODIPY) molecules are widely used as laser dyes and have therefore become a popular research topic within recent years. Numerous studies have been reported for the rational de...
TL;DR: In this article, the formation of a cathode electrolyte interphase (CEI) by electrolyte oxidation on a LiNixM1-xO2 (x > 0.5; M, transition metal) layered oxide (Ni-rich) cathode was investigated.
Abstract: Herein, we investigate the formation of a cathode electrolyte interphase (CEI) by electrolyte oxidation on a LiNixM1–xO2 (x > 0.5; M, transition metal) layered oxide (Ni-rich) cathode and compare t...
TL;DR: In this article, the role of lattice oxygen in the oxygen evolution reaction (OER) is determined and predictive design of electrocatalysts based on transition metal oxi...
Abstract: Determining the role of lattice oxygen in the oxygen evolution reaction (OER) is pivotal to understanding reaction mechanisms and predictive design of electrocatalysts based on transition metal oxi...
TL;DR: The hexagonal, folded, and kite-like shapes expected theoretically from a modified Wulff construction for single crystal and twinned Mg structures are reported and their excellent match with experimental results are described and compared with matching simulations, optical, and electron spectroscopy data.
Abstract: Localized surface plasmon resonances have attracted much attention due to their ability to enhance light–matter interactions and manipulate light at the subwavelength level. Recently, alternatives ...