相关论文: Mechanism-driven CO2 Capture and Activation on Two…

Several layered transition metal borides can now be realized by a simple and general fabrication method [Fokwa et al.,Adv. Mater. 2018, 30, 1704181],inspiring our interest to transition metal borides monolayer. Here, we predict a new…

The global rate of anthropogenic CO2 emission is rising, which urges the development of efficient carbon capture and storage (CCS) technologies. Among the various CO2 capture methods, adsorption by the linkers of the Metal-Organic…

Two dimensional transition metal dichalcogenides appear as good candidates for gas sensing and catalysis. Here, by means of density functional theory, we characterize the adsorption and dissociation of selected diatomic molecules (CO,…

Adsorption and catalytic properties of the polar (111) surface of transition-metal carbides (TMC's) are investigated by density-functional theory. Atomic and molecular adsorption are rationalized with the concerted-coupling model, in which…

The recent discovery of superconductivity up to 32 K in the pressurized MoB2 reignites the interests in exploring high-Tc superconductors in transition-metal diborides. Inspired by that work, we turn our attention to the 5d transition-metal…

Since the discovery of MgB2 with Tc=39K, various metal diborides of MB2 have been intensively studied to find possible conventional high-temperature superconductors. A possible 2D structure of the metal diboride has been shown to be in the…

Copper-based catalysts are of particular interest for electrochemical reduction of CO$_2$ (CO2RR) as products beyond CO can form. To improve activity and selectivity, several studies have focused on the addition of other elements as…

Two-dimensional (2D) transition metal dichalcogenides (TMDs) have recently been shown to demonstrate non-volatile resistive switching (NVRS), offering significant advantages such as high-density integration and low energy consumption due to…

We have studied the trends in CO adsorption on close-packed metal surfaces: Co, Ni, Cu from the 3d row, Ru, Rh, Pd, Ag from the 4d row and Ir, Pt, Au from the 5d row using density functional theory. In particular, we were concerned with the…

We study the effects of H2O on CO2 adsorption in an amine-appended variant of the metal-organic framework Mg2(dobpdc), which is known to exhibit chaining behavior that presents in a step-shaped adsorption isotherm. We first show how the…

An ab initio density functional study was performed investigating the adsorption of CO$_2$ on the neutral boron B$_{n}$ ($n = 10-13$) clusters, characterized by planar and quasiplanar ground-state atomic structures. For all four clusters,…

Understanding surface reactivity is crucial in many fields, going from heterogeneous catalysis to materials oxidation and corrosion. In order to decipher the surface reactions of ZrB2 exposed to the harsh environment of aerospace…

Hydrogen adsorption by the metal organic framework (MOF) structure Zn2(BDC)2(TED) is investigated using a combination of experimental and theoretical methods. By use of the nonempirical van der Waals density-functional (vdW-DF) approach, it…

The adsorption and desorption of carbon dioxide (CO2) molecule by alkaline earth metal (AEM) (Mg+2, Ca+2, Sr+2 and Ba+2) functionalized on graphitic boron nitride (g-B4N3) nanosheet have been analyzed by using density functional theory…

Direct conversion of carbon dioxide (CO2) to high-energy fuels and high-value chemicals is a fascinating sustainable strategy. For most of the current electrocatalysts for CO2 reduction, however, multi-carbon products are inhibited by large…

The importance of co-adsorption for applications of porous materials in gas separation has motivated fundamental studies, which have initially focused on the comparison of the binding energies of different gas molecules in the pores (i.e.…

This study explores atomic and molecular adsorption on a number of early transition-metal carbides (TMC's) by means of density-functional theory calculations. Trend studies are conducted with respect to both period and group in the periodic…

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…

Two-dimensional transition metal dichalcogenides (TMDCs) have been extensively investigated due to their tunable properties. In this work, density functional theory (DFT) is employed to investigate the adsorption behavior and sensing…

The adsorption of $CO_2$ on the $Fe_3$$O_4$(001)-($\sqrt{2}$ $\times$ $\sqrt{2}$)R45{\deg} surface was studied experimentally using temperature programmed desorption (TPD), electron spectroscopies (UPS and XPS), and scanning tunneling…