Gengping Jiang
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View article: Comprehensive insights into the structural, mechanical, electronic and thermodynamic properties of <i>ε</i>-Fe<sub>3</sub>Cr<sub>4</sub>C<sub>3</sub>
Comprehensive insights into the structural, mechanical, electronic and thermodynamic properties of <i>ε</i>-Fe<sub>3</sub>Cr<sub>4</sub>C<sub>3</sub> Open
The mechanical, electronic and thermodynamic properties of alloy carbide ε -Fe 3 Cr 4 C 3 under varying temperature and pressure were systematically investigated using first-principles calculations and the quasi-harmonic Debye model. ε -Fe…
View article: Hardness augmentation engineering of TiFe<sub>2</sub> with doping design and single-crystal realization
Hardness augmentation engineering of TiFe<sub>2</sub> with doping design and single-crystal realization Open
As a critical reinforcing phase in high-entropy alloy matrix and coating materials, enhancing the hardness of TiFe2 significantly improves the upper limits of alloy performance through low-concentration doping. However, the mech…
View article: Beyond Dielectrics: Interfacial Water Polarization Governs Graphene-Based Electrochemical Interfaces
Beyond Dielectrics: Interfacial Water Polarization Governs Graphene-Based Electrochemical Interfaces Open
Water molecules are traditionally regarded as passive dielectric media in electrochemical systems. In this work, we challenge this conventional perspective using molecular dynamics simulations and theoretical analysis. We show that interfa…
View article: Hardness Augmentation Engineering of TiFe2 with Doping Design and Single-crystal Realization
Hardness Augmentation Engineering of TiFe2 with Doping Design and Single-crystal Realization Open
As a critical reinforcing phase in matrix and coating materials, enhancing the hardness of TiFe2 significantly improves the upper limits of alloy performance through low-concentration doping. However, the mechanism by which dopi…
View article: An artificial sodium-selective subnanochannel
An artificial sodium-selective subnanochannel Open
Single-ion selectivity with high precision has long been pursued for fundamental bioinspired engineering and applications such as in ion separation and energy conversion. However, it remains a challenge to develop artificial ion channels t…
View article: Construction of angstrom-scale ion channels with versatile pore configurations and sizes by metal-organic frameworks
Construction of angstrom-scale ion channels with versatile pore configurations and sizes by metal-organic frameworks Open
View article: A Simple and Efficient Lattice Summation Method for Metallic Electrodes in Constant Potential Molecular Dynamics Simulation
A Simple and Efficient Lattice Summation Method for Metallic Electrodes in Constant Potential Molecular Dynamics Simulation Open
The constant potential molecular dynamics simulation method proposed by Siepmann and Sprik and reformulated later by Reed (SR-CPM) has been widely employed to investigate the metallic electrolyte/electrode interfaces, especially for conduc…
View article: A Simple and Efficient Lattice Summation Method for Metallic Electrodes\n in Constant Potential Molecular Dynamics Simulation
A Simple and Efficient Lattice Summation Method for Metallic Electrodes\n in Constant Potential Molecular Dynamics Simulation Open
The constant potential molecular dynamics simulation method proposed by\nSiepmann and Sprik and reformulated later by Reed (SR-CPM) has been widely\nemployed to investigate the metallic electrolyte/electrode interfaces,\nespecially for con…
View article: Electrochemical Characterization of Single Layer Graphene/Electrolyte Interface: Effect of Solvent on the Interfacial Capacitance
Electrochemical Characterization of Single Layer Graphene/Electrolyte Interface: Effect of Solvent on the Interfacial Capacitance Open
The development of the basic understanding of the charge storage mechanisms in electrodes for energy storage applications needs deep characterization of the electrode/electrolyte interface. In this work, we studied the charge of the double…
View article: Electrochemical Characterization of Single Layer Graphene/Electrolyte Interface: Effect of Solvent on the Interfacial Capacitance
Electrochemical Characterization of Single Layer Graphene/Electrolyte Interface: Effect of Solvent on the Interfacial Capacitance Open
The development of the basic understanding of the charge storage mechanisms in electrodes for energy storage applications needs deep characterization of the electrode/electrolyte interface. In this work, we studied the charge of the double…
View article: Universal Approach to Fabricating Graphene-Supported Single-Atom Catalysts from Doped ZnO Solid Solutions
Universal Approach to Fabricating Graphene-Supported Single-Atom Catalysts from Doped ZnO Solid Solutions Open
Single-atom catalysts (SACs) have attracted widespread interest for many catalytic applications because of their distinguishing properties. However, general and scalable synthesis of efficient SACs remains significantly challenging, which …
View article: Efficient O(<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>N</mml:mi></mml:math>) divide-conquer method with localized single-particle natural orbitals
Efficient O() divide-conquer method with localized single-particle natural orbitals Open
An efficient O($N$) divide-conquer (DC) method based on localized natural\norbitals (LNOs) is presented for large-scale density functional theories (DFT)\ncalculations of gapped and metallic systems. The LNOs are non-iteratively\ncalculate…
View article: Low-voltage electrostatic modulation of ion diffusion through layered graphene-based nanoporous membranes
Low-voltage electrostatic modulation of ion diffusion through layered graphene-based nanoporous membranes Open
View article: An equivalent 1D nanochannel model to describe ion transport in multilayered graphene membranes
An equivalent 1D nanochannel model to describe ion transport in multilayered graphene membranes Open
Multilayered graphene-based membranes are promising for a variety of applications related to ion or molecule transport, such as energy storage and water treatment. However, the complex three-dimensional cascading nanoslit-like structure em…
View article: Oxygen evolution reaction dynamics monitored by an individual nanosheet-based electronic circuit
Oxygen evolution reaction dynamics monitored by an individual nanosheet-based electronic circuit Open
View article: A continuum and atomistic simulation study of ion transport in multilayered graphene membranes
A continuum and atomistic simulation study of ion transport in multilayered graphene membranes Open
Graphene membrane as a staggered multilayer structure was demonstrated to be a promising filter membrane for the gas and liquid separation. The superior property of graphene membrane is owing to the exotic behaviour of fluid confined in th…
View article: Ion transport in complex layered graphene-based membranes with tuneable interlayer spacing
Ion transport in complex layered graphene-based membranes with tuneable interlayer spacing Open
A combination of experiments and simulations unveils unusual nanoconfined ion transport in layered graphene membranes.
View article: Molecular dynamics simulations of the electric double layer capacitance of graphene electrodes in mono-valent aqueous electrolytes
Molecular dynamics simulations of the electric double layer capacitance of graphene electrodes in mono-valent aqueous electrolytes Open
Electrical double layer (EDL) capacitors based on recently emergent graphene materials have shown several folds performance improvement compared to conventional porous carbon materials, driving a wave of technology breakthrough in portable…