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Finding proper electrocatalysts capable of efficient catalyzing both ORR and OER is of great importance for metal-air batteries. With increasing inclination towards structural and flexible devices, developing a high-performance…
The cuprate Hg0.8Tl0.2Ba2Ca2Cu3O8.33 exhibits the highest superconducting transition temperature Tc of 138K. Achieving superconductivity at even higher temperatures, up to room temperature, represents the ultimate dream of humanity. As…
We study the interplay effect of spin-orbit coupling(SOC) and optical lattice to the single-particle physics and superfluid-insulator transition in ultracold Fermi gases. We consider the type of SOC that has been realized in cold atoms…
Over 90 % of all chemical manufacture uses a solid catalyst. Related work thus responds to major societal demand. This study is of water-gas shift on platinum for hydrogen production. The close-packed Pt(111) surface catalyses this process.…
Surface modification of TiO2 with single-atom catalysts (SACs) is an effective strategy for enhancing photocatalytic efficiency. However, thorough characterization of SACs at the atomic scale remains challenging. X-ray absorption…
Defect engineering enables hexagonal boron nitride (h-BN) to act as a platform for stabilizing isolated metal atoms, yet systematic identification of catalytically viable motifs remains limited. Here, density functional theory is used to…
The use of the oxygen reduction reaction (ORR) for in-situ production of H$_2$O$_2$ is an attractive alternative to replace the methods based on anthraquinone oxidation. This study investigates the modification of Vulcan XC72 carbon with…
The discovery of superconductivity in copper oxide compounds has attracted considerable attention over the past three decades. The high transition temperature in these compounds, exhibiting proximity to an antiferromagnetic order in their…
The electronic properties of the oxygen molecule, in its singlet and triplet states, and of many small oxygen-containing radicals and anions have important roles in different fields of Chemistry, Biology and Atmospheric Science.…
Superconductivity was originally observed in 3D metals caused by an effective attraction between electrons mediated by the electron-phonon interaction. Since then there has been a lot of work on 2D conductors including the possibility of…
The d-band center descriptor based on the adsorption strength of adsorbate has been widely used in understanding and predicting the catalytic activity in various metal catalysts. However, its applicability is unsure for the…
A new dual plasma coating process to produce platinum-free catalysts for the oxygen reduction reaction in a fuel cell is introduced. The catalysts thus produced were analysed with various methods. Electrochemical characterisation was…
The Sabatier reaction, the catalytic hydrogenation of CO2 into CH4, offers a cornerstone for carbon capture and utilization, and in-situ resource utilization during space exploration; however, it faces a fundamental thermodynamic-kinetic…
Nucleation of single-walled carbon nanotubes (SWCNTs) via chemical vapour deposition of methane on CoRu bimetallic nanoparticles is simulated using quantum chemical molecular dynamics. By varying the Ru loading in the catalyst, we show that…
First-row transition metal oxides and chalcogenides have been found to rival the performance of precious metal-based catalysts for the interconversion of water and O$_2$. The high lability of the first-row transition metal ions leads to…
Single-atom catalysts are potentially ideal model systems to investigate structure-function relationships in catalysis, if the active sites can be uniquely determined. In this work, we study the interaction of C2H4 with a model…
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…
Iron-based superconductors have been found to exhibit an intimate interplay of orbital, spin, and lattice degrees of freedom, dramatically affecting their low-energy electronic properties, including superconductivity. Albeit the precise…
The development of noble-metal free electrocatalysts is of high importance for clean energy conversion applications. MoS$_2$ has been considered as a promising low cost catalyst for the hydrogen evolution reaction (HER), however its…
Stable oxygen sites on a PdO film over a Pd(100) thin structures with a (sqrt{5} times sqrt{5}) R27^circ surface-unit cell are determined using the first-principles electronic structure calculations with the generalized gradient…