相关论文: Ferrocene-functionalized covalent organic framewor…
The moir\'e superstructure of graphene grown on metals can drive the assembly of molecular architectures, as iron-phthalocyanine (FePc) molecules, allowing for the production of artificial molecular configurations. A detailed analysis of…
Density functional theory calculations have been performed for the structural, electronic, magnetic and ferroelectric properties of a mixed-valence Fe(II)-Fe(III) formate framework [NH$_2$(CH$_3$)$_2$][Fe$^{\rm III}$Fe$^{\rm II}$(HCOO)$_6$]…
The advent of pi-stacked layered metal-organic frameworks (MOFs) opened up new horizons for designing compact MOF-based devices as they offer unique electrical conductivity on top of permanent porosity and exceptionally high surface area.…
Enhancing the transport of oxygen anions in the cathode while maintaining surface stability is essential for improving the performance of intermediate-temperature solid oxide fuel cells (IT-SOFCs). This study investigates a novel cathode…
Hydrogen technology is set to be a key energy alternative for mitigating pollution and reducing CO$_2$ emissions. However, the current storage mechanism of hydrogen molecules in carbon fibre tanks detracts from the fuel economy of hydrogen…
ReaxFF provides a method to model reactive chemical systems in large-scale molecular dynamics simulations. Here, we developed ReaxFF parameters for phosphorus and hydrogen to give a good description of the chemical and mechanical properties…
The availability of accurate computational tools for modeling and simulation is vital to accelerate the discovery of materials capable of storing hydrogen (H2) under given parameters of pressure swing and temperature. Previously, we…
Solid oxide fuel cells are efficient energy conversion devices essential to clean energy development, yet their broad application is limited by material challenges, including sluggish oxygen reduction kinetics at intermediate temperatures,…
Boron-doped, graphene sponge anode was synthesized and applied for the electrochemical oxidation of C4-C8 per and polyfluoroalkyl substances (PFASs). Removal efficiencies, obtained in low conductivity electrolyte (1 mS cm-1) and one-pass…
With a view towards optimizing gas storage and separation in crystalline and disordered nanoporous carbon-based materials, we use ab initio density functional theory calculations to explore the effect of chemical functionalization on gas…
The enormous structural and chemical diversity of metal-organic frameworks (MOFs) forces researchers to actively use simulation techniques on an equal footing with experiments. MOFs are widely known for outstanding adsorption properties, so…
The computational discovery and design of new crystalline materials, particularly metal-organic frameworks (MOFs), heavily relies on high-quality, computation-ready structural data. However, recent studies have revealed significant error…
This work emphasizes the potential of perovskite/silicon tandem solar cells for increased power conversion efficiencies. By employing crystalline silicon (c-Si) as the bottom cell, particularly with p-type PERC technology, there are…
The efficient simulation of fluid-structure interactions at zero Reynolds number requires the use of fast summation techniques in order to rapidly compute the long-ranged hydrodynamic interactions between the structures. One approach for…
In this work, we investigate the hydrogen-storage properties of Zr-decorated $\gamma$-graphyne monolayer employing Density Functional Theory (DFT) for green energy storage. We predict that each Zr atom decorated on graphyne sheet (2D) can…
To reduce the experimental validation workload for chemical researchers and accelerate the design and optimization of high-energy-density lithium metal batteries, we aim to leverage models to automatically predict Coulombic Efficiency (CE)…
Manganese-based MXenes are promising two-dimensional materials due to the broad palette of their magnetic phases and the possibility of experimental preparation because the corresponding MAX phase was already prepared. Here, we…
Clean hydrogen production through efficient and cost-effective electrochemical water splitting is highly promising to meeting future global energy demands. The design of Earth-abundant materials with both high activity for hydrogen…
Using density functional theory (DFT), we investigate mechanical properties of a few 2D metal-organic frameworks (MOFs) and covalent-organic frameworks (COFs) having Dirac and flat bands. These porous materials have become a subject of…
Two-dimensional transition metal-dichalcogenides are emerging as efficient and cost-effective electrocatalysts for hydrogen evolution reaction (HER). However, only the edge sites of their trigonal prismatic phase show HER-electrocatalytic…