Recent Advances of Molybdenum Diselenide-Based Electrocatalysts: Preparation and Application in the Hydrogen Evolution Reaction

C Yang, X Li, Y Liang - Inorganic Chemistry Frontiers, 2023 - pubs.rsc.org
Molybdenum diselenide (MoSe2), as a membrane of the representative 2D family, has been
extensively used as an electrocatalyst for sustainable hydrogen evolution reaction (HER) …

Density functional theory study of bilayer borophene-based anode material for rechargeable lithium ion batteries

N Gao, P Ye, J Chen, J Xiao, X Yang - Langmuir, 2023 - ACS Publications
The bilayer borophene has been successfully fabricated in experiments recently and
possesses superior antioxidation and robust metallic properties, which holds great promise …

2D Transition Metal Chalcogenides (TMDs) for Electrocatalytic Hydrogen Evolution Reaction: A Review

F Yang, X Huang, C Su, EH Song, BX Liu… - …, 2024 - Wiley Online Library
Since the MoS2 synthesis, the family of two‐dimensional transition metal chalcogenides
(TMDs) have been intensively explored theoretically and experimentally. TMDs endowed …

Alkali to alkaline earth metals: a DFT study of monolayer TiSi 2 N 4 for metal ion batteries

S Ahmad, HU Din, CQ Nguyen, ST Nguyen… - Dalton …, 2024 - pubs.rsc.org
A significant problem in the area of rechargeable alkali ion battery technologies is the
exploration of anode materials with overall high specific capacities and superior physical …

Structural Characterization of Boron Sheets beyond the Monolayer and Implication for Experimental Synthesis and Identification

P Ye, J Xiao, J Fan, J Chen, N Gao, X Yang - Langmuir, 2023 - ACS Publications
The successful synthesis of quasi-freestanding bilayer borophene has aroused much
attention for its superior physical properties and holds great promise for future electronic …

Atomistic Probing and Identification of Point Defects and Grain Boundaries of 1H and 1T′ Molybdenum Telluride Monolayer

J Fan, J Xiao, J Chen, X Li, N Gao - Inorganic Chemistry, 2025 - ACS Publications
The substantial structural defects frequently observed in fabricated transition-metal
dichalcogenide (TMD) samples inevitably affect the device performance. The molybdenum …

Temperature-dependent Raman spectroscopy and thermodynamic behaviors of energetic NTO crystal

J Fan, P Wang, N Gao - Spectrochimica Acta Part A: Molecular and …, 2024 - Elsevier
The vibrational and thermodynamic properties of energetic materials (EMs) are critical to
understand their structure responses at finite temperature. In this work, the zero-point energy …

Methane adsorption and dissociation mechanism on the WC (001) surface: a first-principle calculation

N Gao, Z Wang, J Xiao - Molecular Physics, 2024 - Taylor & Francis
The conversion of methane in catalysis fields has aroused much attention for its abundant
distribution in nature and it is environment-friendly. However, the C–H chemical breaking is …