Related papers: Single-atom anchored novel two-dimensional MoSi2N4…
Single-atom catalysts are considered as a promising method for efficient energy conversion, owing to their advantages of high atom utilization and low catalyst cost. However, finding a stable two-dimensional structure and high hydrogen…
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…
Electrocatalytic CO2 reduction technology is key to mitigating greenhouse gas emissions and the energy crisis. However, controlling the selectivity of CO2RR products at low overpotential remains a challenge. In this paper, we predicted five…
The photochemical CO2 reduction reaction represents a zero-carbon pathway for converting CO2 into value-added chemicals, yet its industrial implementation has been constrained by low selectivity and product diversity. Dirac nodal arc…
Novel photoelectrocatalysts that use sunlight to power the CO$_2$ reduction reaction will be crucial for carbon-neutral power and energy-efficient industrial processes. Scalable photoelectrocatalysts must satisfy a stringent set of…
Converting earth-abundant dinitrogen into value-added chemical ammonia is a significant yet challenging topic. Electrocatalytic nitrogen reduction reaction (NRR), compared with conventional Haber-Bosch process, is an energy-saving and…
The electrocatalytic CO2 reduction reaction (CO2RR) is a complex multi-proton-electron transfer process that generates a vast network of reaction intermediates. Accurate prediction of free energy changes (G) of these intermediates and…
Earth-abundant two-dimensional (2D) pristine transition metal dichalcogenides (TMDs) have emerged as a superlative class of materials for several applications in electronic devices, energy storage devices, gas sensing, etc., and they have…
Two-dimensional (2D) semiconductors have attracted tremendous interests as natural passivation and atomically thin channels that could facilitate continued transistor scaling. However, air-stable 2D semiconductors with high performance were…
The realization of novel heterostructures arising from the combination of nanomaterials is an effective way to modify their physicochemical and electrocatalytic properties, giving them enhanced characteristics stemming from their individual…
Very recently, the two-dimensional (2D) form of MoSi2N4 has been successfully fabricated [Hong et al., Sci. 369, 670 (2020)]. Motivated by theses recent experimental results, herein we investigate the structural, mechanical, thermal,…
The functioning of 2D d2, d3, and d4 transition metal carbides as CO2 conversion catalysts has been proved by well resolved density functional theory (DFT) and DFT+U theoretical calculations. Whilst MXenes from the d2 series (M = Ti, Zr,…
The urgent need to mitigate rising atmospheric CO2 levels motivates the search for stable, efficient, and tunable adsorbent materials. In this study, we employ first-principles density functional theory to investigate the adsorption of CO2…
Two-dimensional (2D) monolayer pristine MoS$_2$ transition metal dichalcogenide (TMD) is the most studied material because of its promising aspects as nonprecious electrocatalyst for hydrogen evolution reaction (HER). Previous studies have…
Single atom catalysts (SACs) based on 2D materials are identified to be efficient in many catalytic reaction. In this work, the catalytic performance of Pd/Pt embedded planar carbon nitride (CN) for CO oxidation, has been investigated via…
Exceptionally high energy density by mass, natural abundance, widespread applications, and environmental friendliness make hydrogen (H2) a front-runner among clean energy options. However, the transition toward clean and renewable energy…
Motivated by the recently synthesized layered material MoSi2N4, we investigated excitonic response of quasiparticle of monolayer MoSi2N4 by using G0W0 and Bethe-Salpeter equation (BSE) calculations. With a dually sandwiched structure…
The potential application of the single-layer MoS2 as photocatalyst was revealed in this work based on first-principles calculations. It is found that the pristine single-layer MoS2 is a good candidate for photocatalyst, and its catalyzing…
Metallic bismuth is both non-toxic and cost-effective. Bi-based catalysts have demonstrated the ability to efficiently produce HCOOH through CO2RR while effectively inhibiting the HER. Although many experiments have been reported concerning…
Single-atom catalysts have attracted significant attention due to their exceptional atomic utilization and high efficiency in a range of catalytic reactions. However, these systems often face thermodynamic instability, leading to…