相关论文: Dynamic Acidity in Defective UiO-66

The potential leakage of nuclear waste, especially radioiodine, is a major safety concerning issue around the world. To remove radioiodine from nuclear waste efficiently, there is an urgent demand for adsorbents that possess both high…

Designing metal-organic frameworks (MOFs) synthesis protocols is currently largely driven by trial-and-error, since we lack fundamental understanding of the molecular level mechanisms that underlie their self-assembly processes. Previous…

We report first-principles calculations that reveal the atomic forms, stability, and energy levels of carbon-related defects in SiC (0001)/SiO$_{\rm 2}$ systems. We clarify the stable position (SiC side, SiO$_{\rm 2}$ side, or just at the…

CoFe2O4/Co-Fe magnetic composites are usually prepared through partial reduction of CoFe2O4, which often yields monoxides (i.e., FeO, CoO) as secondary phases. Since these compounds are paramagnetic at ambient conditions, the presence of a…

The discovery and design of new materials which can efficiently catalyze the oxygen reduction and evolution reactions at reduced temperatures is important for facilitating the widespread adoption of fuel cell and electrolyzer technologies.…

Oxygen evolution reaction (OER) electrolysis, as an important reaction involved in water splitting and rechargeable metal-air battery, has attracted increasing attention for clean energy generation and efficient energy storage. Nickel/iron…

Highly-deformable materials, from synthetic hydrogels to biological tissues, are becoming increasingly important from both fundamental and practical perspectives. Their mechanical behaviors, in particular the dynamics of crack propagation…

Electronic correlations beyond static mean-field theories are of fundamental importance in describing the properties of complex materials - such as transition-metal oxides - where the low-energy physics is driven by localized d or f…

Outstanding functional tunability underpinning metal-organic framework (MOF) confers a versatile platform to contrive next-generation chemical sensors, optoelectronics, energy harvesters and converters. We report a rare exemplar of a porous…

Physisorption of hydrogen molecules in metal-organic frameworks (MOFs) provides a promising way for hydrogen storage, in which the van der Waals (vdW) interaction plays an important role but cannot described by the density functional theory…

While metastability enhanced water-oxidation activity was experimentally reported, the reason behind this effect is still unclear. We determine here, using density functional theory calculations, oxygen evolution reaction overpotentials for…

Novel MOF-based polymer nanocomposite films were successfully prepared using Zr-based UiO-67 as a metal-organic framework (MOF) and polyurethane (PU) as a polymeric matrix. Synchrotron X-ray powder diffraction (SXRPD) analysis confirms the…

Crystal structure prediction (CSP) has proven to be a highly effective route for discovering new materials. Substantial advancements have been made in CSP of inorganic and molecular crystals, while hybrid materials, including metal-organic…

We employ a multiscale modeling approach to study the surface structure and composition of a Pd(100) model catalyst in reactive environments. Under gas phase conditions representative of technological CO oxidation (~1 atm, 300-600 K) we…

Crystalline CaF2 is drawing huge attentions due to its great potential of being the gate dielectric of two-dimensional (2D) material MOSFETs. It is deemed to be much superior than boron nitride and traditional SiO2 because of its larger…

This paper reports on a scientometric analysis bolstered by human in the loop, domain experts, to examine the field of metal organic frameworks (MOFs) research. Scientometric analyses reveal the intellectual landscape of a field. The study…

The defect chemistry of perovskite compounds is directly related to the stoichiometry and to the valence states of the transition-metal ions. Defect engineering has become increasingly popular as it offers the possibility to influence the…

Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…

Molecular dynamics (MD) employing machine-learned interatomic potentials (MLIPs) serve as an efficient, urgently needed complement to ab initio molecular dynamics (aiMD). By training these potentials on data generated from ab initio…

Human breath contains over 3000 volatile organic compounds, abnormal concentrations of which can indicate the presence of certain diseases. Recently, metal-organic framework (MOF)-metal oxide composite materials have been explored for…