Qing Tang

Density functional theory (DFT) computations were performed to investigate the electronic properties and Li storage capability of Ti(3)C(2), one representative MXene (M represents transition metals, and X is either C or/and N) material, and its fluorinated and hydroxylated derivatives. The Ti(3)C(2) monolayer acts as a magnetic metal, while its derived Ti(3)C(2)F(2) and Ti(3)C(2)(OH)(2) in their stable conformations are semiconductors with small band gaps. Li adsorption forms a strong Coulomb in

The 1T phase of transition-metal dichalcogenides (TMDs) has been demonstrated in recent experiments to display excellent catalytic activity for hydrogen evolution reaction (HER), but the catalytic mechanism has not been elucidated so far. Herein, using 1T MoS2 as the prototypical TMD material, we studied the HER activity on its basal plane from periodic density functional theory (DFT) calculations. Compared to the nonreactive basal plane of 2H phase MoS2, the catalytic activity of the basal plan

In this review, we discuss the most recent progress on graphene-related nanomaterials, including doped graphene and derived graphene nanoribbons, graphene oxide, graphane, fluorographene, graphyne, graphdiyne, and porous graphene, from both experimental and theoretical perspectives, and emphasize tuning their stability, electronic and magnetic properties by chemical functionalization.

Copper electrocatalysts can reduce CO₂ to hydrocarbons at high overpotentials. However, a mechanistic understanding of CO₂ reduction on nanostructured Cu catalysts has been lacking. Herein we show that the structurally precise ligand-protected Cu-hydride nanoclusters, such as Cu₃₂H₂₀L₁₂ (L is a dithiophosphate ligand), offer unique selectivity for electrocatalytic CO₂ reduction at low overpotentials. Our density functional theory

The MoS2 monolayer is the second most studied two-dimensional material after graphene. However, the covalent chemistry through the S layers has not been fully explored for controlling the properties of the MoS2 monolayer. Herein we probe the potential of chemical functionalization of monolayer MoS2 in tuning its electronic properties by first-principles density functional theory. We find that the chemical bonding of the functional groups (H, CH3, CF3, OCH3, NH2) is anomalously strong (4–5 eV) on

Atomically precise, ligand-protected metal nanoclusters are of great interest for their well-defined structures, intriguing physicochemical properties, and potential applications in catalysis, biology, and nanotechnology. Their structure precision provides many opportunities to correlate their geometries, stability, electronic properties, and catalytic activities by closely integrating theory and experiment. In this Account, we highlight recent theoretical advances from our efforts to understand

As a fundamental step of water splitting and a stepping stone toward exploring other multielectron transfer processes, the electrocatalytic hydrogen evolution reaction (HER) is an ideal model for both fundamental understanding and electrocatalyst design. Here, we review the fundamentals and recent developments of theoretical insights into HER, covering the mechanistic aspects, key activity descriptors, local environment considerations, and advances beyond the computational hydrogen electrode. Al

Inspired by the intensive studies of graphene, scientists have put extraordinary efforts in exploring properties and phenomena involving noncarbon graphene‐like two‐dimensional (2D) nanomaterials, particularly those only consisting of single layers or few layers. Experimentally, many graphene‐like 2D structures have been fabricated from a large variety of layered and nonlayered materials. These graphene‐like structures have already shown exceptional properties, which will offer new breakthroughs

We report the fabrication of homoleptic alkynyl-protected Ag₁₅ (C≡C-^t Bu)₁₂ ⁺ (abbreviated as Ag₁₅ ) nanocluster and its electrocatalytic properties toward CO₂ reduction reaction. Crystal structure analysis reveals that Ag₁₅ possesses a body-centered-cubic (BCC) structure with an Ag@Ag₈ @Ag₆ metal core configuration. Interestingly, we found that Ag₁₅ can adsorb CO₂ in the air

The electronic properties of BN nanosheets and nanoribbons doped with organic molecules with strong electron-donating or accepting abilities were investigated by means of density functional theory computations. The interfacial charge transfer between BN nanosheets and the acceptor (tetracyanoquinodimethane, TCNQ) or donor (tetrathiafulvalene, TTF) molecule significantly reduces the intrinsic wide band gap of pristine BN nanosheets and consequently results in a p- or n-type semiconductor, respect

While atomically monodisperse nanostructured materials are highly desirable to unravel the size- and structure-catalysis relationships, their controlled synthesis and the atomic-level structure determination pose challenges. Particularly, copper-containing atomically precise alloy nanoclusters are potential catalyst candidates for the electrochemical CO₂ reduction reaction (eCO₂RR) due to high abundance and tunable catalytic activity of copper. Herein, we report the synthes

Developing efficient electrocatalysts to convert nitrogen into ammonia represents a major chemistry challenge and is of great significance for sustaining life. A lot of recent studies have been focusing on the single-atom electrocatalysts for the N₂ reduction reaction (NRR), yet the double-atom or few-atom catalysts, based on the non-metal catalytic center, in particular, have been rarely investigated. Herein from DFT simulations, we report diatomic boron doped single-layer MoS<sub>2<

Bi-atom catalysts (BACs) have been tuned from homonuclear to heteronuclear bi-atom sites, giving rise to significantly enhanced ORR activity.

In recent years, the sustained growth of attention on MXenes and their derivatives (such as MBenes) encourages this 2D material to be a rising star, thereby attracting more researchers’ interests on their properties. The recent advance has shown that a layered MBene, TiB, has been successfully synthesized in experiment. This newly discovered 2D material adds to a very recent member of the MBene materials family, however, there are few reports revealing its properties and applications. In this ac