High-density Fe single atoms anchored on D-2-Fe2C12 monolayer materials for N2 reduction to NH3 with high activity and selectivity

Deep learning interatomic potential for Ca-O system at high pressure

Hydrogenated Si-Doped G-C3n4: Promising Electrocatalyst for Co2 Capture and Conversion

Selective Spin Injection of G-Sic6 Monolayer for Dioxygen Activation

Formation of oxygen vacancies in Li-rich Mn-based cathode material Li1.167Ni0.167Co0.167Mn0.5O2

High-efficiency and selective capture of nitric oxide by fluorine-modified carbon nitride: A DFT investigation

First-principles study of direct band gap semiconductors XS2 (X = Zr and Hf) with orthorhombic symmetry

Monolayer MSi2P4 (M = V, Nb, and Ta) as Highly Efficient Sulfur Host Materials for Lithium-Sulfur Batteries

Charge Compensation Mechanisms and Oxygen Vacancy Formations in LiNi1/3Co1/3Mn1/3O2: First-Principles Calculations

Quantum spin Hall effect in tilted penta silicene and its isoelectronic substitutions

High-Density Fe Single Atoms Anchored on 2d-Fe2c12 Monolayer Materials for N2 Reduction to Nh3 with High Activity and Selectivity

Exploring Highly Efficient Dual-Metal-Site Electrocatalysts for Oxygen Reduction Reaction by First Principles Screening

Sn-Doped Black Phosphorene for Enhancing the Selectivity of Nitrogen Electroreduction to Ammonia

Structural Evolution, Redox Mechanism, and Ionic Diffusion in Rhombohedral Na2FeFe(CN)(6) for Sodium-Ion Batteries: First-Principles Calculations

Unraveling the Catalytic Performance of the Nonprecious Metal Single-Atom-Embedded Graphitic s-Triazine-Based C3N4 for CO2 Hydrogenation