X. Lei

发表

Bonding interactions in Li/Na oxides, peroxides and superoxides and their implication to the performance of the Li/Na-air batteries

C. Ouyang, Hewen Wang, X. Lei, 2017 .

DFT Study of Oxygen Dissociation in Molten Carbonate.

Kevin Huang, X. Lei, Kahla Haines, 2015, The journal of physical chemistry. A.

Can molten carbonate be a non-metal catalyst for CO oxidation?

Kevin Huang, X. Lei, J. Tong, 2018 .

Adsorption and Diffusion of Lithium on MoS2 Monolayer: The Role of Strain and Concentration

Strong, C. Ouyang, X. Lei, 2013, International Journal of Electrochemical Science.

The role of Cu in degrading adsorption of CO on the PtnCu clusters.

C. Ouyang, X. Lei, B. Xu, 2013, The journal of physical chemistry. A.

Vacancy induced Jahn-Teller distortion in silicon and its influence to the electronic structure

X. Lei, Lang Zhou, Shuying Zhong, 2015 .

Fast Li-Ion Transport in Amorphous Li2Si2O5: An Ab Initio Molecular Dynamics Simulation

Kevin Huang, X. Lei, Jie Wang, 2016 .

First-principle studies of the electronic band structure and the phonon dispersion properties of wurtzite BN

X. Lei, T. Song, G. Zhao, 2014 .

First-principles predictions of qubits in defective MgS

Jijun Huang, X. Lei, 2022, Physical Review B.

FIRST-PRINCIPLES STUDY ON β-SiC/BNNT CORE/SHELL NANOCABLE

C. Ouyang, Musheng Wu, Bo Xu, 2013 .

First-Principles Modeling of Atomic Structure and Chemical and Optical Properties of β-C3N4

D. Boukhvalov, X. Lei, A. Zatsepin, 2019, C — Journal of Carbon Research.

TM-N4C (TM = Co, Pd, Pt and Ru) as OER electrocatalysts in lithium-oxygen batteries: First-principles study

X. Lei, Fanglan Cai, 2022, Applied Surface Science.

Geometrical and Electronic Properties of Neutral and Anionic AlnBm (n + m = 13) Clusters

X. Lei, 2011 .

Amorphous Na2Si2O5 as a fast Na+ conductor: an ab initio molecular dynamics simulation

Kevin Huang, X. Lei, Y. Jee, 2015 .

The SWSe-BP vdW Heterostructure as a Promising Photocatalyst for Water Splitting with Power Conversion Efficiency of 19.4%

X. Lei, Pengfei Li, Wenjun Wu, 2022, ACS omega.

Synergetic proton conduction in BaZr0.8Y0.2O3 -δ–carbonate composite electrolyte for intermediate-temperature solid oxide fuel cells

Kevin Huang, X. Lei, Cuijuan Zhang, 2015 .

Strain-induced ultrahigh power conversion efficiency in BP-MoSe2 vdW heterostructure

X. Lei, Pengfei Li, J. Tu, 2022, Nanotechnology.

Chemical instability of free-standing boron monolayers and properties of oxidized borophene sheets

D. Boukhvalov, X. Lei, A. Zatsepin, 2020, Physica E: Low-dimensional Systems and Nanostructures.

Absolute stability of the solidification interface in a laser resolidified Zn?2wt.%Cu hypoperitectic alloy

X. Lei, Lin Xin, H. Weidong, 2006 .

Enhanced interfacial proton migration on BaZr(Y)O 3 by molten carbonate: A first principles study

Kevin Huang, X. Lei, Changyong Qin, 2016 .

First-principles identification of spinel CaCo2O4 as a promising cathode material for Ca-ion batteries

C. Ouyang, Bo Xu, X. Lei, 2018, Solid State Ionics.

Structures, stability, vibration entropy and IR spectra of hydrated calcium ion clusters [Ca(H(2)O)(n)](2+) (n = 1-20, 27): a systematic investigation by density functional theory.

B. Pan, X. Lei, 2010, The journal of physical chemistry. A.

Siligraphene as a promising anode material for lithium-ion batteries predicted from first-principles calculations

Kevin Huang, C. Ouyang, Musheng Wu, 2018, Nano Energy.

Density functional theory study of oxygen migration in molten carbonate

Kevin Huang, X. Lei, Kahla Haines, 2016 .

First-principles insight into Li and Na ion storage in graphene oxide

X. Lei, Shuying Zhong, Jing Shi, 2019, Chinese Physics B.

A first-principles investigation of Janus MoSSe as a catalyst for photocatalytic water-splitting

Kevin Huang, C. Ouyang, X. Lei, 2021 .

Tunable Dipole Moment in Janus Single-Layer MoSSe via Transition-Metal Atom Adsorption

Musheng Wu, Bo Xu, X. Lei, 2019, The Journal of Physical Chemistry C.

Li-decorated graphyne as high-capacity hydrogen storage media: First-principles plane wave calculations

C. Ouyang, Musheng Wu, X. Lei, 2014 .

Phase Relationship and Ionic Conductivity in Na–SrSiO3 Ionic Conductor

Kevin Huang, Xuan Zhao, X. Lei, 2016 .

Tunable electronic structures in BP/MoSSe van der Waals heterostructures by external electric field and strain

C. Ouyang, Bo Xu, X. Lei, 2019 .

Curvature induced magnetic nanonodes in (6, 0) SiC/C nanotube heterojunction superlattice

C. Ouyang, Musheng Wu, X. Lei, 2014 .

The Role of Cu in Adsorption of O2 and CO Molecules on the Pt12Cu Cluster

X. Lei, Guoqing Wang, 2019, Journal of Cluster Science.

Bulk properties and transport mechanisms of a solid state antiperovskite Li-ion conductor Li3OCl: insights from first principles calculations

C. Ouyang, Musheng Wu, Bo Xu, 2018 .

Dissociation of (Li2O2)0,+ on graphene and boron-doped graphene: insights from first-principles calculations.

C. Ouyang, X. Lei, Shuying Zhong, 2020, Physical chemistry chemical physics : PCCP.

Molecular adsorption and strain-induced ferromagnetic semiconductor-metal transition in half-hydrogenated germanene

C. Ouyang, W. Luo, X. Lei, 2019, Journal of Applied Physics.

Strain-tunable molecular doping in germanane: a first-principles study

C. Ouyang, W. Luo, X. Lei, 2018, Nanotechnology.

Revisiting the Entangled Chains of Polymer in the Carbyne Model

X. Lei, A. Zatsepin, C. H. Wong, 2018, Brazilian Journal of Physics.

First-principle calculations of effective mass of silicon crystal with vacancy defects

Musheng Wu, X. Lei, Shuying Zhong, 2016 .

Comparison of the stability of free-standing silicene and hydrogenated silicene in oxygen: a first principles investigation

C. Ouyang, X. Lei, G. Liu, 2014, Journal of physics. Condensed matter : an Institute of Physics journal.

Structural and Electronic Features of Nb-Doped SrCoO3: Insight from First-Principles Calculations

Kevin Huang, C. Ouyang, Bo Xu, 2017 .

Tuning the electronic properties of germanene by molecular adsorption and under an external electric field

C. Ouyang, W. Luo, Bo Xu, 2018 .

Remarkable O2 permeation through a mixed conducting carbon capture membrane functionalized by atomic layer deposition

Kevin Huang, X. Lei, Minfang Han, 2016 .

Bandgap tuning in MoSSe bilayers: synergistic effects of dipole moment and interlayer distance.

Shicheng Yu, C. Ouyang, Musheng Wu, 2018, Physical chemistry chemical physics : PCCP.

Proton Transfer in Molten Lithium Carbonate: Mechanism and Kinetics by Density Functional Theory Calculations

Kevin Huang, X. Lei, Changyong Qin, 2017, Scientific Reports.

Confined Li ion migration in the silicon-graphene complex system: An ab initio investigation

C. Ouyang, Bo Xu, X. Lei, 2018 .

Coordination of lithium ion with ethylene carbonate electrolyte solvent: A computational study

C. Ouyang, X. Lei, Wenhui Ding, 2016 .

Theoretical Prediction of Janus MoSSe as a Potential Anode Material for Lithium-Ion Batteries

C. Ouyang, Musheng Wu, Bo Xu, 2018, The Journal of Physical Chemistry C.

Hydrogen storage on calcium-decorated BC7 sheet: A first-principles study

B. Pan, C. Ouyang, Musheng Wu, 2014 .

Modeling of electronic and optical properties of C3N4 within DFT frame

D. Boukhvalov, X. Lei, A. Zatsepin, 2019, PHYSICS, TECHNOLOGIES AND INNOVATION (PTI-2019): Proceedings of the VI International Young Researchers’ Conference.

Energetics of proton transfer in alkali carbonates: a first principles calculation

Kevin Huang, X. Lei, Changyong Qin, 2015 .

Highly optimized embedding atom method potential for Pt-Cu alloys

C. Ouyang, Bo Xu, X. Lei, 2017 .

Structural and electronic properties of small lithium peroxide clusters in view of the charge process in Li-O2 batteries.

C. Ouyang, X. Lei, Shuying Zhong, 2019, Physical chemistry chemical physics : PCCP.

Effects of the Degree of Graphene Oxidation on the Oxidation Evolution Reaction of Lithium Peroxide: First-Principles Study

C. Ouyang, X. Lei, Fanglan Cai, 2023, The Journal of Physical Chemistry C.

LiGaOS is a fast Li-Ion conductor: A first-principles prediction

Kevin Huang, C. Ouyang, Bo Xu, 2020, Materials & Design.

First-principles insights of hydrogen diffusion dynamics at the α-Al2O3 (0001) surface

C. Ouyang, X. Lei, Shuying Zhong, 2020 .

First-principles study of nitrogen and carbon monoxide adsorptions on silicene

Musheng Wu, X. Lei, Lang Zhou, 2016 .

The adsorption and dissociation of oxygen on Ag (111) supported χ 3 borophene

C. Ouyang, W. Luo, X. Lei, 2018 .

Strong Jahn-Teller effect at NiO4 tetrahedron in NiCo2O4 spinel

S. Jun, C. Ouyang, Dixing Ni, 2020 .

Effects of hydrogen on Mn-doped GaN: A first principles calculation

C. Ouyang, Musheng Wu, Bo Xu, 2013 .

Elastic Properties of New Solid State Electrolyte Material Li10GeP2S12: A Study from First-Principles Calculations

C. Ouyang, X. Lei, G. Liu, 2014, International Journal of Electrochemical Science.