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R

Rao Huang

xia men university

H指数:25

被引数:2,041

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Unraveling the Reaction Mechanism and Activity of Grain Boundary Engineered M₂C MXenes Toward Urea Electrosynthesis by High-Throughput DFT Calculations and Machine Learning

通过高通量DFT计算和机器学习揭示 Grain Boundary Engineered M<sub>2</sub>C MXenes 在尿素电合成中的反应机理和活性

IF12.1

2026-09-020

PRE

MoS2 Grain Boundary-Supported Single-Atom Catalysts for Efficient Electrocatalytic CO2 Conversion to CO

The Journal of Physical Chemistry Letters

IF0

2026-01-300

PRE

Modulating CO2 Electroreduction Activity on Mo2C and Promoting C2 Product by Grain Boundary Engineering: Insights from First-Principles Calculations

通过晶界工程调节Mo2C上的CO2电还原活性并促进C2产物: 来自第一性原理计算的见解

IF13.1

2024-10-230

PRE

Effect of Ni addition on the crystallization behaviors of Cr-Co alloy

MATERIALS TODAY COMMUNICATIONS

IF4.5

2024-08-011

PRE

Modulating the electronic structure and interface contact of WSe2/CrSe2 van der Waals heterostructures by strain engineering: Insights from first-principles calculations

PHYSICAL REVIEW MATERIALS

IF3.4

2024-01-104

PRE

Effect of composition and architecture on the thermodynamic behavior of AuCu nanoparticles

IF5.1

2024-01-013

PRE

Interfacial charge transfer of MoS2/ZnO/Ag2S nanotube array for efficient photocatalytic performance

JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY

IF4.7

2024-01-015

PRE

Hierarchical structures and magnetism of Co clusters: a perspective from integration of deep learning and a hybrid differential evolution algorithm

IF5.1

2024-01-010

PRE

Structural Determination and Hierarchical Evolution of Transition Metal Clusters Based on an Improved Self-Adaptive Differential Evolution with Neighborhood Search Algorithm

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2023-10-191

PRE

NiPd co-doped nitrogen-coordinated graphene as a high-efficiency electrocatalyst for oxygen reduction reactions: a first-principles determination

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

IF2.9

2023-01-012

PRE

Computational determination of a graphene-like TiB4 monolayer for metal-ion batteries and a nitrogen reduction electrocatalyst

用于金属离子电池和氮还原电催化剂的石墨烯状TiB4单层的计算测定

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

IF2.9

2023-01-016

PRE

Phase segregation in bimetallic nanodroplets

JOURNAL OF MATERIALS SCIENCE

IF3.9

2022-11-121

PRE

Thermally Activated Microstructural Evolution of PtIrCu Alloyed Nanorings: Insights from Molecular Dynamics Simulations

IF4.3

2022-10-140

OAAI

An Improved Self-Adaptive Differential Evolution with the Neighborhood Search Algorithm for Global Optimization of Bimetallic Clusters

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2022-05-095

PRE

Computational evaluation of ScB and TiB MBenes as promising anode materials for high-performance metal-ion batteries

PHYSICAL REVIEW MATERIALS

IF3.4

2022-04-2625

PRE

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

JOURNAL OF THE ELECTROCHEMICAL SOCIETY

IF3.3

2022-02-238

PRE

Thermally activated microstructural evolution of metallic heterophase nanoparticles: insights from molecular dynamics simulations

IF5.1

2022-01-012

PRE

Boosting the Electrocatalytic Activity of Fe-Co Dual-Atom Catalysts for Oxygen Reduction Reaction by Ligand-Modification Engineering

通过配体修饰工程提高fe-co双原子催化剂对氧还原反应的电催化活性

IF3.9

2021-09-1515

PRE

Single Mn Atom Anchored on Nitrogen-Doped Graphene as a Highly Efficient Electrocatalyst for Oxygen Reduction Reaction

CHEMISTRY-A EUROPEAN JOURNAL

IF3.7

2021-05-1719

PREAI

Computational screening of pristine and functionalized ordered TiVC MXenes as highly efficient anode materials for lithium-ion batteries

原始和功能化有序TiVC MXenes作为锂离子电池高效阳极材料的计算筛选

IF5.1

2021-01-0126

PREAI