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Prediction of Mobility, Enhanced Storage Capacity, and Volume Change during Sodiation on Interlayer-Expanded Functionalized Ti3C2 MXene Anode Materials for Sodium-Ion Batteries

Journal of physical chemistry. C, 2016-03, Vol.120 (10), p.5288-5296

Yu, Yang-Xin

2016

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Can all nitrogen-doped defects improve the performance of graphene anode materials for lithium-ion batteries?

Physical chemistry chemical physics : PCCP, 2013-01, Vol.15 (39), p.16819-16827

YU, Yang-Xin

2013

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Theoretical insights into surface-phase transition and ion competition during alkali ion intercalation on the Cu4Se4 nanosheet

Physical chemistry chemical physics : PCCP, 2023-12, Vol.26 (1), p.323-335

Yu, Yang-Xin

2023

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Highly selective electroreduction of nitrate to ammonia on a Ru-doped tetragonal Co2P monolayer with low-limiting overpotential

Catalysis science & technology, 2021-11, Vol.11 (21), p.7160-7170

2021

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Work Functions of Pristine and Heteroatom-Doped Graphenes under Different External Electric Fields: An ab Initio DFT Study

Journal of physical chemistry. C, 2014-12, Vol.118 (48), p.28274-28282

2014

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Stabilities of group-III phosphide (MP, M = B, Al, Ga and In) monolayers in oxygen and water environments

Physical chemistry chemical physics : PCCP, 2020-04, Vol.22 (14), p.7633-7642

2020

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How Do Oxygen Vacancies Influence the Catalytic Performance of Two‐Dimensional Nb2O5 in Lithium‐ and Sodium‐Oxygen Batteries?

ChemSusChem, 2021-12, Vol.14 (24), p.5488-5498

2021

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Highly stable Mo-doped Fe2P and Fe3P monolayers as low-onset-potential electrocatalysts for nitrogen fixation

Catalysis science & technology, 2021-02, Vol.11 (4), p.1419-1429

2021

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A Theoretical Analysis on the Oxidation and Water Dissociation Resistance on Group‐IV Phosphide Monolayers

Chemphyschem, 2020-11, Vol.21 (22), p.2539-2549

2020

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Structural Engineering of BiVO4/CoFe MOF Heterostructures Boosting Charge Transfer for Efficient Photoelectrochemical Water Splitting

Small (Weinheim an der Bergstrasse, Germany), 2023-03, Vol.19 (9), p.e2205246-n/a

2023

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High storage capacity and small volume change of potassium-intercalation into novel vanadium oxychalcogenide monolayers V2S2O, V2Se2O and V2Te2O: An ab initio DFT investigation

Applied surface science, 2021-04, Vol.546, p.149062, Article 149062

Yu, Yang-Xin

2021

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A Novel Cerium(IV)‐Based Metal‐Organic Framework for CO2 Chemical Fixation and Photocatalytic Overall Water Splitting

ChemSusChem, 2022-01, Vol.15 (1), p.e202102368-n/a

2022

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Molecular Conditional Generation and Property Analysis of Non-Fullerene Acceptors with Deep Learning

International journal of molecular sciences, 2021-08, Vol.22 (16), p.9099

2021

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Highly dispersed silver nanoparticles supported on a hydroxyapatite catalyst with different morphologies for CO oxidation

New journal of chemistry, 2022-04, Vol.46 (15), p.694-6945

2022

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Unconventional Method for Fabricating Valence Tautomeric Materials: Integrating Redox Center within a Metal–Organic Framework

Journal of the American Chemical Society, 2019-05, Vol.141 (17), p.6822-6826

2019

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Molecular Dynamics Simulation and a Cubic Equation of State of Supercritical Methane Up to 3000 K and 3000 MPa

International journal of thermophysics, 2022-02, Vol.43 (2), Article 22

2022

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N2O+CO reaction over Si- and Se-doped graphenes: An ab initio DFT study

Applied surface science, 2015-12, Vol.357, p.1187-1195

2015

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Graphenylene: a promising anode material for lithium-ion batteries with high mobility and storage

Journal of materials chemistry. A, Materials for energy and sustainability, 2013-01, Vol.1 (43), p.13559-13566

Yu, Yang-Xin

2013

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A dispersion-corrected DFT study on adsorption of battery active materials anthraquinone and its derivatives on monolayer graphene and h-BN

Journal of materials chemistry. A, Materials for energy and sustainability, 2014-01, Vol.2 (23), p.8910-8917

Yu, Yang-Xin

2014

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Structures of hard-sphere fluids from a modified fundamental-measure theory

The Journal of chemical physics, 2002-12, Vol.117 (22), p.10156-10164

2002

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DFT exploration of sensor performances of two-dimensional WO3 to ten small gases in terms of work function and band gap changes and I-V responses

Applied surface science, 2021-04, Vol.546, p.149104, Article 149104

2021

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Electric-Field Controllable Metal-free Materials as Efficient Electrocatalysts for Nitrogen Fixation

Journal of physical chemistry. C, 2021-11, Vol.125 (43), p.23699-23708

2021

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Biotransformation of Timosaponin BII into Seven Characteristic Metabolites by the Gut Microbiota

Molecules (Basel, Switzerland), 2021-06, Vol.26 (13), p.3861

2021

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Molecular dynamics simulations of stability at the early stages of silica materials preparation

Journal of molecular structure, 2017-06, Vol.1138, p.198-207

2017

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Theoretical Exploration of Electrochemical Nitrate Reduction Reaction Activities on Transition-Metal-Doped h‑BP

The journal of physical chemistry letters, 2021-04, Vol.12 (16), p.3968-3975

2021

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Prediction of Mobility, Enhanced Storage Capacity, and Volume Change during Sodiation on Interlayer-Expanded Functionalized Ti3C2 MXene Anode Materials for Sodium-Ion Batteries

Can all nitrogen-doped defects improve the performance of graphene anode materials for lithium-ion batteries?

Theoretical insights into surface-phase transition and ion competition during alkali ion intercalation on the Cu4Se4 nanosheet

Highly selective electroreduction of nitrate to ammonia on a Ru-doped tetragonal Co2P monolayer with low-limiting overpotential

Work Functions of Pristine and Heteroatom-Doped Graphenes under Different External Electric Fields: An ab Initio DFT Study

Stabilities of group-III phosphide (MP, M = B, Al, Ga and In) monolayers in oxygen and water environments

How Do Oxygen Vacancies Influence the Catalytic Performance of Two‐Dimensional Nb2O5 in Lithium‐ and Sodium‐Oxygen Batteries?

Highly stable Mo-doped Fe2P and Fe3P monolayers as low-onset-potential electrocatalysts for nitrogen fixation

A Theoretical Analysis on the Oxidation and Water Dissociation Resistance on Group‐IV Phosphide Monolayers

Structural Engineering of BiVO4/CoFe MOF Heterostructures Boosting Charge Transfer for Efficient Photoelectrochemical Water Splitting

High storage capacity and small volume change of potassium-intercalation into novel vanadium oxychalcogenide monolayers V2S2O, V2Se2O and V2Te2O: An ab initio DFT investigation

A Novel Cerium(IV)‐Based Metal‐Organic Framework for CO2 Chemical Fixation and Photocatalytic Overall Water Splitting

Molecular Conditional Generation and Property Analysis of Non-Fullerene Acceptors with Deep Learning

Highly dispersed silver nanoparticles supported on a hydroxyapatite catalyst with different morphologies for CO oxidation

Unconventional Method for Fabricating Valence Tautomeric Materials: Integrating Redox Center within a Metal–Organic Framework

Molecular Dynamics Simulation and a Cubic Equation of State of Supercritical Methane Up to 3000 K and 3000 MPa

N2O+CO reaction over Si- and Se-doped graphenes: An ab initio DFT study

Graphenylene: a promising anode material for lithium-ion batteries with high mobility and storage

A dispersion-corrected DFT study on adsorption of battery active materials anthraquinone and its derivatives on monolayer graphene and h-BN

Structures of hard-sphere fluids from a modified fundamental-measure theory

DFT exploration of sensor performances of two-dimensional WO3 to ten small gases in terms of work function and band gap changes and I-V responses

Electric-Field Controllable Metal-free Materials as Efficient Electrocatalysts for Nitrogen Fixation

Biotransformation of Timosaponin BII into Seven Characteristic Metabolites by the Gut Microbiota

Molecular dynamics simulations of stability at the early stages of silica materials preparation

Theoretical Exploration of Electrochemical Nitrate Reduction Reaction Activities on Transition-Metal-Doped h‑BP

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