Related papers: N-functionalized Ti2C MXene as high-performance ad…
Thermoelectric energy conversion - the exploitation of the Seebeck effect to convert waste heat into electricity - has attracted an increasing amount of research attention for energy harvesting technology. Niobium-doped strontium titanate…
Quantum confinement in a thin-film geometry offers viable routes for tuning the critical properties of superconductors through modification of both density of states and pairing interaction. Low-density systems like doped strontium titanate…
Using the first-principles calculations, we report the existence of the single-layer (SL) di-titanium oxide Ti$_2$O (labeled as MOene) that constructs a novel family of MXene based on transition metal oxides. This MOene material strongly…
The compressive and post-buckling behavior of Ti2C and Ti2CO2 MXene nanosheets is studied using large-scale reactive molecular dynamics simulations. Nanosheets are subjected to uniaxial, biaxial, and shear loads to investigate their…
Strontium ruthenate (Sr$_2$RuO$_4$) is a multiband superconductor that displays evidence of topological superconductivity, although a model of the order parameter that is consistent with all experiments remains elusive. We integrated a…
Although perovskite oxides hold promise in applications ranging from solid oxide fuel cells to catalysts, their surface chemistry is poorly understood at the molecular level. Here we follow the formation of the first monolayer of water at…
We investigate neutralization processes (especially thermal surface neutralization), which are required for the magneto-optical trapping of radioactive atoms. A variety of neutralization methods are first summarized: neutral beam injection…
The local environment and oxidation state of Mn impurity in strontium titanate doped with 3% Mn were studied by X-ray absorption fine structure spectroscopy. The influence of the preparation conditions on the incorporation of the impurity…
Transition metal dichalcogenides have shown great promise in the field of gas sensing due to their high catalytic activity and unique electronic properties. They can effectively interact with various gas molecules, making them suitable…
The interaction between gaseous uranium dicarbide and graphite is significant for the safety control and design of Gen-IV nuclear energy system. In this article, the interaction mechanism has been studied using a simplified model of…
The work reports nonmagnetic behavior (0.04 $\mu$B) in two-dimensional (2D) V2C-OF MXene and ferromagnetism in MnO$_2$ adsorbed V2C-OF MXene. The density functional theory (DFT) calculations were carried out to study the magnetic moments of…
Carbon dioxide, CO2, capture by room-temperature ionic liquids (RTILs) is a vivid research area featuring both accomplishments and frustrations. This work employs the PM7-MD method to simulate adsorption of CO2 by 1,3-dimethylimidazolium…
Ab initio calculations within the density-functional theory formalism are performed to investigate the ground state, electric charge doping, and electronic properties of titanium and titanium dioxide monolayers adsorbed on a graphene…
We have studied the chemisorption processes of O2 on the (100) surface of uranium using generalized gradient approximation to density functional theory. Dissociative adsorptions of O2 are significantly favored compared to molecular…
Currently, superconductivity in two-dimensional (2D) materials is a hot topic of research owing to their potential technological applications. Here, we report observation of superconductivity in a 2D Nb2C MXene with transition temperature…
As a rapidly expanding family of two dimensional (2D) materials, MXenes have recently gained considerable attention due to their appealing properties. Here, by developing a solution based coating method that enables transfer free and layer…
Poly(styrene-alt-maleic acid) adsorption on hydroxyapatite and TiO2 (rutile) was studied using experimental techniques and complemented by \textit{ab initio} simulations of adsorption of a maleic acid segment as a subunit of the copolymer.…
The chemical bonding within the transition-metal carbide materials MAX phase Ti3AlC2 and MXene Ti3C2Tx is investigated by X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) spectroscopies. MAX…
MXene and its derivatives have attracted considerable attention for potential application in energy storage like batteries and supercapacitors owing to its ultrathin metallic structures. However, the complexity of the ionic and electronic…
Ultrafast nonlinear optical (NLO) response, fast carrier recovery, broadband absorption, and resistance to radiation and heat make 2D materials promising for photonic technologies. However, low electronic conductivity and carrier…