相关论文: Dynamic Acidity in Defective UiO-66
Accurate prediction of ionic conductivity is critical for the design of high-performance solid-state electrolytes in next-generation batteries. We benchmark molecular dynamics (MD) approaches for computing ionic conductivity in 21 lithium…
Density functional based simulations are employed to explore magnetoelectric effects in iron-based oxides, showing a unique layered structure. We theoretically predict CaFeO2 to be a promising magnetoelectric, showing…
Luminescent multifunctional nanomaterials are important because of their potential impact on the development of key technologies such as smart luminescent sensors and solid-state lightings. To be technologically viable, the luminescent…
Recently, the mixed transition metal oxides of the form Li(Ni1-y-zCoyMnz)O2, have become the center of attention as promising candidates for novel battery material. These materials have also revealed very interesting magnetic properties due…
Solid materials are commonly classified as crystalline or amorphous based on the presence or absence of long-range order.Metal-organic frameworks (MOFs), like other solids,also display markedly different properties and functions in these…
The existence of high-temperature ferromagnetism in thin films and nanoparticles of oxides containing small quantities of magnetic dopants remains controversial. Some regard these materials as dilute magnetic semiconductors, while others…
The oxygen vacancy formation energy ($\Delta E_{vf}$) governs defect dynamics and is a useful metric to perform materials selection for a variety of applications. However, density functional theory (DFT) calculations of $\Delta E_{vf}$ come…
Iron oxide is a key compound to understand the state of the deep Earth. It has been believed that previously known oxides such as FeO and Fe2O3 will be dominant at the mantle conditions. However, recent observation of FeO2 shed another…
The structural degrees of freedom of a material are the various distortions most straightforwardly activated by external stimuli. A highly successful design strategy in materials chemistry involves controlling these individual distortions…
Formic acid is a promising liquid hydrogen carrier, but its catalytic decomposition requires both high activity and selectivity toward dehydrogenation. Here, we investigated the catalytic activity and selectivity of formic acid…
Hafnium dioxide (HfO2) is a CMOS-compatible ferroelectric showing both 180{\deg} and 90{\deg} switching, yet the microscopic nature of the 90{\deg} pathway remains unresolved. We show that the 90{\deg} rotation pathway, negligible in…
Metal-organic frameworks show both fundamental interest and great promise for applications in adsorption-based technologies, such as the separation and storage of gases. The flexibility and complexity of the molecular scaffold poses a…
Due the alarming rate of climate change, the implementation of efficient CO$_2$ capture has become crucial. This project aims to create an algorithm that predicts the uptake of CO$_2$ adsorbing Metal-Organic Frameworks (MOFs) by using…
Cubic hafnia (HfO$_2$) is of great interest for a number of applications in electronics because of its high dielectric constant. However, common defects in such applications degrade the properties of hafina. We have investigated the…
We perform detailed first principles calculations of the structural parameters at zero pressure and high pressure, the elastic properties, phonon dispersion relation, and ideal strengths of U$_2$Mo with $C11_b$ structure. In contrast to…
In this paper, we study the elastic properties of the entropy-stabilized oxide (Mg, Co, Ni, Cu, Zn)O, using experimental and first principles techniques. Our measurements of the indentation modulus on grains with a wide range of…
The storage of hydrogen gas (H$_2$) has presented a significant challenge that has hindered its use as a fuel source for transportation. To meet the Department of Energy's ambitious goals of achieving $50$ g L$^{-1}$ volumetric and $6.5$ wt…
Two-dimensional (2D) metal-organic frameworks (MOFs) hold immense potential for various applications due to their distinctive intrinsic properties compared to their 3D analogues. Herein, we designed in silico a highly stable…
Materials either have a high hardness or excellent ductility, but rarely both at the same time. Mo$_2$BC is one of the only crystalline materials that simultaneously has a high Vickers hardness and is also relatively ductile. The origin of…
In view of the recent experimental reports of unexpected ferromagnetism in HfO$_{2}$ thin films, we carried out first principles investigations looking for magnetic order possibly brought about by the presence of small concentrations of…