相关论文: Efficient electrochemical reduction of CO2 to CO b…
The ability to tune charge storage properties of graphene oxide (GO) is of utmost importance for energy conversion applications. Here we show that electrochemical reduction of GO is highly sensitive to the cations present in the solution.…
Faradaic deionization (FDI) is a promising technology for energy-efficient water desalination using porous electrodes containing redox-active materials. Herein, we demonstrate for the first time the capability of a symmetric FDI flow cell…
Ionic liquids (ILs) constitute one of the most active fields of research nowadays. Many organic and inorganic molecules can be converted into ions via relatively simple procedures. These ions can be combined into ILs. Amino acid based ILs…
Climate emergency has led to the investigation of CO$_{2}$ valorization routes. A competitive process included in this framework is the catalytic CO$_{2}$ cycloaddition to epoxides, to produce cyclic carbonates. Halide-based Ionic liquids…
Lithium-air batteries have been considered as ultimate solutions for the power source of long-range electrified transportation, but state-of-the-art prototypes still suffer from short cycle life, low efficiency and poor power output. Here,…
Enhanced EV market penetration requires durability of the battery with high energy throughput. For long-term cycle stability of silicon-graphite anode capable of high energy density, the reversible redox reactions are crucial. Here, we…
This work presents transport coefficients of electrons (bulk drift velocity, longitudinal diffusion coefficient, and effective ionization frequency) in CO2 measured under time-of-flight conditions over a wide range of the reduced electric…
We present theoretical analysis on why and how rechargeable metal-air type batteries can be made significantly safer and more practical by utilizing CO2/oxalate conversions instead of O2/peroxide or O2/hydroxide ones, in the positive…
Covalent-organic frameworks (COFs) are intriguing platforms for designing functional molecular materials. Here, we present a computational study based on van der Waals dispersion-corrected hybrid density functional theory calculations to…
Active sites of molybdenum and tungsten enzymes, particularly mononuclear tungsten formate dehydrogenase (FDH) have been theoretically investigated towards their interaction with CO2. Obvious {\pi} interaction has been found between the 2e…
For large-scale deployment and use of polymer electrolyte fuel cells, high-performance electrocatalysts with low platinum consumption are desirable. One promising strategy to meet this demand is to explore alternative materials that retain…
Electrocatalytic CO2 reduction technology is key to mitigating greenhouse gas emissions and the energy crisis. However, controlling the selectivity of CO2RR products at low overpotential remains a challenge. In this paper, we predicted five…
The electronic structures, charge and spin dynamics of the cobalt pnictide compounds ACo2As2 (A=Ba, Sr, Ca) in the paramagnetic state are investigated by using density functional theory combined with dynamical mean-field theory. In contrast…
Low-dimensional quantum materials that remain strongly ferromagnetic down to mono layer thickness are highly desired for spintronic applications. Although oxide materials are important candidates for next generation of spintronic,…
Electrochemical desalination devices that use redox-active cation intercalation electrodes show promise for desalination of salt-rich water resources with high water recovery and low energy consumption. While previous modeling and…
Electrochemical CO2 reduction reaction (CO2RR) using 2D nanomaterials has emerged as a sophisticated approach to mitigate industrial CO2 emissions. In this work, the potential application of pristine as well as strategically Fe, Co,…
In the quest to increase battery performance, nanostructuring battery electrodes gives access to architectures with electrical conductivity and solid-state diffusion regimes not accessible with traditional electrodes based on aggregated…
The correlation energy in density functional theory can be expressed exactly in terms of the change in the probability of finding two electrons at a given distance $r_{12}$ (intracule density) when the electron-electron interaction is…
This study introduces a novel iron-based gas diffusion electrode-photocatalytic system aimed at enhancing the degradation of phenolic compounds in wastewater. Phenolic compounds are toxic environmental pollutants with significant resistance…
In recent years due to improvements in calculation methods and increased computer power, it has become possible to perform first-principles investigations for ``simple'' chemical reactions at surfaces. We have carried out such studies for…