A boron-interstitial doped C2N layer as a metal-free electrocatalyst for N2 fixation: a computational study

2019 ◽  
Vol 7 (5) ◽  
pp. 2392-2399 ◽  
Author(s):  
Shuang Ji ◽  
Zhongxu Wang ◽  
Jingxiang Zhao
Keyword(s):  
N2 Fixation ◽  
High Efficiency ◽  
Computational Study ◽  
Metal Free

The B-interstitial C2N layer can be utilized as a novel metal-free electrocatalyst with high efficiency and selectivity for the NRR due to its low limiting potential and significant suppressing effect on the HER.

Pyrrolic-nitrogen doped graphene: a metal-free electrocatalyst with high efficiency and selectivity for the reduction of carbon dioxide to formic acid: a computational study

2016 ◽  
Vol 18 (7) ◽  
pp. 5491-5498 ◽  
Author(s):  
Yuejie Liu ◽  
Jingxiang Zhao ◽  
Qinghai Cai
Keyword(s):  
Carbon Dioxide ◽  
Formic Acid ◽  
High Efficiency ◽  
Computational Study ◽  
Nitrogen Doped ◽  
Metal Free ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene

Pyrrolic-nitrogen doped graphene: a promising and metal-free electrocatalyst with high efficiency for CO2 reduction to formic acid.

scholarly journals A computational study for the reaction mechanism of metal-free cyanomethylation of aryl alkynoates with acetonitrile

RSC Advances ◽  
2021 ◽  
Vol 11 (30) ◽  
pp. 18246-18251
Author(s):  
Selçuk Eşsiz
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Computational Study ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Metal Free ◽  
Coupled Cluster Methods ◽  
High Level ◽  
Cluster Methods

A computational study of metal-free cyanomethylation and cyclization of aryl alkynoates with acetonitrile is carried out employing density functional theory and high-level coupled-cluster methods, such as [CCSD(T)].

Boron-Functionalized Organic Framework as a High-Performance Metal-Free Catalyst for N2 Fixation

2021 ◽  
pp. 12142-12149
Author(s):  
Wenyang Zhou ◽  
Haoming Shen ◽  
Huanhuan Xie ◽  
Yiheng Shen ◽  
Wei Kang ◽  
...  
Keyword(s):  
N2 Fixation ◽  
High Performance ◽  
Metal Free ◽  
Organic Framework

Negatively charged boron nitride nanosheets as a potential metal-free electrocatalyst for the oxygen reduction reaction: a computational study

2018 ◽  
Vol 42 (15) ◽  
pp. 12838-12844 ◽  
Author(s):  
Xin Wen ◽  
Yongcheng Wang ◽  
Jingxiang Zhao
Keyword(s):  
Boron Nitride ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Computational Study ◽  
Reduction Reaction ◽  
Metal Free ◽  
Boron Nitride Nanosheets ◽  
Boron Nitride Nanosheet

The negative charged boron nitride nanosheet is a novel metal free catalysts for the oxygen reduction reaction.

Increasing of Energy-Power Indicators of Mechanical Processing in a Planetary Mill by the Use of a Working Chamber with a Square Shape of the Internal Cavity

2020 ◽  
Vol 299 ◽  
pp. 447-451 ◽  
Author(s):  
V.G. Gusev ◽  
A.V. Sobolkov ◽  
A.V. Aborkin
Keyword(s):  
High Efficiency ◽  
Computational Study ◽  
High Energy ◽  
Planetary Mill ◽  
Internal Cavity ◽  
Cylindrical Shape ◽  
Mechanical Processing ◽  
Discrete Elements ◽  
Working Chamber ◽  
Processing Regimes

The paper presents the results of a computational study of the influence of the geometry of the working chamber on the energy-force interaction of grinding bodies in the process of the mixture processing in a planetary mill. The method of computer simulation, using the software system, based on the ideology of discrete elements, shows the high efficiency of processing in a planetary mill, using a working chamber with a square-shaped cavity. The values of the factors that have a dominant influence on the mechanical processing of the charge are determined. A comparison with the process of processing in the working chamber of the traditional cylindrical shape is made. The research results will be used in the appointment of large-size charge processing regimes that provide a high-energy grinding process.

Characterization of Light Weight Heat Sink Materials for Thermal Management of Electronics

2007 ◽  
Author(s):  
Tunc Icoz ◽  
Mehmet Arik ◽  
John T. Dardis
Keyword(s):  
Thermal Management ◽  
Heat Sink ◽  
High Efficiency ◽  
Computational Study ◽  
Heat Sinks ◽  
Advanced Materials ◽  
Air Cooling ◽  
Thermal Management Of Electronics ◽  
Thermal Solution

Thermal management of electronics is a critical part of maintaining high efficiency and reliability. Adequate cooling must be balanced with weight and volumetric requirements, especially for passive air-cooling solutions in electronics applications where space and weight are at a premium. It should be noted that there are systems where thermal solution takes more than 95% of the total weight of the system. Therefore, it is necessary to investigate and utilize advanced materials to design low weight and compact systems. Many of the advanced materials have anisotropic thermal properties and their performances depend strongly on taking advantage of superior properties in the desired directions. Therefore, control of thermal conductivity plays an important role in utilization of such materials for cooling applications. Because of the complexity introduced by anisotropic properties, thermal performances of advanced materials are yet to be fully understood. Present study is an experimental and computational study on characterization of thermal performances of advanced materials for heat sink applications. Numerical simulations and experiments are performed to characterize thermal performances of four different materials. An estimated weight savings in excess of 75% with lightweight materials are observed compared to the traditionally used heat sinks.

Computational Study on Triphenylamine-Based Dyes Containing Benzimidazole Units for Dye-Sensitized Solar Cells

2013 ◽  
Vol 668 ◽  
pp. 110-114
Author(s):  
Zhong Quan Wan ◽  
Lin Lei Zhou ◽  
Chun Yang Jia ◽  
Xiao Jun Yao ◽  
Yu Shi
Keyword(s):  
Absorption Spectra ◽  
Molecular Orbital ◽  
High Efficiency ◽  
Computational Study ◽  
Electronic Absorption Spectra ◽  
Energy Levels ◽  
Dye Sensitized Solar Cells ◽  
Conduction Band Edge ◽  
Tio2 Electrode ◽  
Lowest Unoccupied Molecular Orbital

Three novel dyes (D1, D2 and D3) containing triphenylamine (TPA) unit as core and bearing different benzimidazole units as secondary electron-donors are designed. The geometries, electronic structures, and electronic absorption spectra of these dyes are studied by DFT and TD-DFT. The optimized results indicate that these dyes are all non-coplanar, which can help to inhibit the close intermolecular π-π stacking aggregation effectively. The lowest unoccupied molecular orbital (LUMO) energy levels of the dyes are higher than the conduction band edge of the TiO2, which ensures a high efficiency of electron transfer from these dyes to TiO2 electrode. As the highest occupied molecular orbital (HOMO) energy levels of these dyes are lower than those of I-/I-3, these molecules that lose electrons could be restored by getting electrons from electrolyte. The absorption spectra of these dyes are simulated, and the calculated results indicate that D3 can absorb more photons than those of D1, D2 and TPAR in the region from 250 to 580 nm, which should have the best performance of photo-to-electric conversion efficiency.

Defect-rich fluorographene nanosheets for artificial N2 fixation under ambient conditions

2019 ◽  
Vol 55 (29) ◽  
pp. 4266-4269 ◽  
Author(s):  
Jinxiu Zhao ◽  
Jiajia Yang ◽  
Lei Ji ◽  
Huanbo Wang ◽  
Hongyu Chen ◽  
...  
Keyword(s):  
N2 Fixation ◽  
Formation Rate ◽  
Ambient Conditions ◽  
Faradaic Efficiency ◽  
Metal Free

Defect-rich fluorographene behaves as a metal-free catalyst for the artificial conversion of N2 to NH3 at ambient conditions. In 0.1 M Na2SO4, it achieves a faradaic efficiency (FE) of 4.2% with an NH3 formation rate (RNH3) of 9.3 μg h−1 mgcat.−1 at −0.7 V vs. RHE, with strong long-term electrochemical durability.

Metal-free graphdiyne doped with sp-hybridized boron and nitrogen atoms at acetylenic sites for high-efficiency electroreduction of CO2 to CH4 and C2H4

2019 ◽  
Vol 7 (8) ◽  
pp. 4026-4035 ◽  
Author(s):  
Jia Zhao ◽  
Zhe Chen ◽  
Jingxiang Zhao
Keyword(s):  
High Selectivity ◽  
High Efficiency ◽  
Metal Free

By carefully controlling the kinds and sites of the B or N dopant, graphdiyne can be utilized as a metal-free electrocatalyst with high-efficiency and high selectivity for CO2 reduction to C1 and C2 products.

Heteroatom-doped C3N as a promising metal-free catalyst for a high-efficiency carbon dioxide reduction reaction

2020 ◽  
Vol 44 (27) ◽  
pp. 11824-11828 ◽  
Author(s):  
Tingting Zhao ◽  
Yu Tian ◽  
Likai Yan ◽  
Zhongmin Su
Keyword(s):  
Carbon Dioxide ◽  
Global Warming ◽  
High Efficiency ◽  
Carbon Dioxide Reduction ◽  
Reduction Reaction ◽  
Energy Crisis ◽  
Metal Free ◽  
Promising Strategy ◽  
Fuels And Chemicals

Converting CO2 into useful fuels and chemicals offers a promising strategy for mitigating the issues of energy crisis and global warming.

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