相关论文: Operando probing of nanocracking in CuO-derived Cu…
Using the catalytic CO oxidation at RuO2(110) as a showcase, we employ first-principles kinetic Monte Carlo simulations to illustrate the intricate effects on temperature programmed reaction spectroscopy data brought about by the mere…
However, their electrocatalytic activity is still poorly understood. This work deciphers the origin of the catalytic activity of counter-electrodes (CEs)/current collectors made of self-standing carbon nanotubes fibers (CNTfs) using…
Structural modelling of $operando$ pair distribution function (PDF) data of functional materials can be highly complex. To aid the understanding of complex operando PDF data, we here demonstrate a toolbox for PDF analysis. The tools include…
Alkaline water electrolysis is considered a commercially viable option for large-scale hydrogen production. However, this process still faces challenges due to the high voltage (>1.65 V at 10 mA cm$^{-2}$) and its limited stability at…
The electrolysis of CO$_2$ in molten carbonate has been introduced as an alternative mechanism to synthesize carbon nanomaterials inexpensively at high yield. Until recently, CO$_2$ was thought to be unreactive, making its removal a…
Here we show results of first-principles investigations aiming at tuning and controlling the catalytic activity of gold nanoclusters through the design of the underlying support. We show that gold clusters adsorbed on a very thin (2 layers)…
To achieve the further development of supercapacitors (SCs), which have intensively received attention as a next-generation energy storage system, the rational design of active electrode materials with electrochemically more favorable…
The exploration of advanced CO-free catalysts and clarifying the ambiguous kinetic origins and governing factors would undoubtedly open up opportunities to overcome the sluggish kinetics of methanol electrooxidation and promote the…
An intact CuO$_2$ plane is widely believed to be a prerequisite for the high-$T_c$ superconductivity in cuprate superconductors. However, an exception may exist in the superconducting Ba$_2$CuO$_{3+\delta}$ materials where CuO chains play a…
In this research a novel and simple electrochemical method is developed in order to facilitate the large-scale production of nanowires. The proposed electrochemical technique shows versatile controllability over chemical composition and…
With the importance of Li-ion and emerging alternative batteries to our electric future, predicting new sustainable materials, electrolytes and complete cells that safely provide high performance, long life, energy dense capability is…
The role of catalyst support and regioselectivity of molecular adsorption on a metal oxide surface is investigated for the NO reduction on a Cu/{\gamma}-alumina heterogeneous catalyst. For the solid surface, computational models of the…
The cutting of single-walled carbon nanotubes by an 80 keV electron beam catalyzed by nickel clusters is imaged in situ using aberration-corrected high-resolution transmission electron microscopy. Extensive molecular dynamics simulations…
We used ab-initio quantum chemical methods, treating explicitly the strong correlation effects within the cobalt 3d shell, as well as the screening effects on the effective integrals, for accurately determining on-site and nearest-neighbor…
Unraveling a descriptor that is correlated with catalytic reactivity is essential for fast screening for the optimal catalysts for a given catalytic reaction. Herein, we propose bond-derived orbitalwise coordination number…
We report on an infrared study of carrier dynamics within the CuO$_{2}$ planes in heavily underdoped detwinned single crystals of YBa$_{2}$Cu$_{3}$O$% _{y}$. In an effort to reveal the electronic structure near the onset of…
This work reports the synthesis, the physicochemical characterization and the electrochemical studies of new electrocatalysts (ECs) for the oxygen reduction reaction (ORR) that: (i) are based on a hierarchical graphene-based support; and…
Single-atom catalysts (SACs) with metal-nitrogen-carbon (M-N-C) structures are widely recognized as promising candidates in oxygen reduction reactions (ORR). According to the classical Sabatier principle, optimal 3d metal catalysts, such as…
Key to advancing lithium-ion battery technology, and in particular fast charging capabilities, is our ability to follow and understand the dynamic processes occurring in operating materials under realistic conditions, in real time, and on…
Electrochemical CO2 reduction is a promising strategy for utilization of CO2 and intermittent excess electricity. Cu is the only single-metal catalyst that can electrochemically convert CO2 to multi-carbon products. However, Cu has an…