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I am the founder of atomly.net. My primary interest is to understand the fundamental principles in materials, and use them to predict/design new materials. Leveraging the state-of-art atomistic scale simulation tools as well as the recent advance in High-throughput calculations, I seek to explore the electrochemical properties, atomistic configuration, and electronic structures of material systems from an In silico route. Meanwhile, I closely collaborate with experimental scientists to complement their observations.

I have built a solid academic skillset covering a wide spectrum of materials science, including energy materials, nano-materials, materials strain engineering, etc. As one of the core developers in Materials Project, I worked with my colleagues and make contribution to the world foremost High-throughput infrastructures and dataset. It is my goal to enable a data-driven approach to accelerate the design and engineering of new materials.

Fishing is my religion. I practice the catch-and-release as much as possible when fishing. There is certainly something in angling that tends to produce a serenity of the mind.



66. Orbital Dependence in Single-Atom Electrocatalytic Reactions, The Journal of Physical Chemistry Letters , 2022

66. Superconductive materials with MgB2-like structures from data-driven screening, Phys. Rev. B , 2022

64. Pressure-induced evolution of structure and electronic property of GeP, Journal of Applied Physics , 2022

63. Unconventional materials: the mismatch between electronic charge centers and atomic positions, Science Bulletin , 2022

62. Screening promising CsV3Sb5-like kagome materials from systematic first-principles evaluation, Chinese Physics Letters , 2022

61. Inorganic all-solid-state lithium-sulfur batteries enhanced by facile thermal formation, Energy Storage Materials , 2022

60. Artificial intelligence: A powerful paradigm for scientific research, The Innovation , 2021

59. Dual carbon-hosted Co-N3 enabling unusual reaction pathway for efficient oxygen reduction reaction, Applied Catalysis B: Environmental , 2021

58. Viable substrates for the honeycomb-borophene growth, Physical Review Materials , 2021

57. High-Throughput Screening of Element-Doped Carbon Nanotubes Toward an Optimal One-Dimensional Superconductor, The Journal of Physical Chemistry Letters , 2021

56. Dynamical evolution of anisotropic response of type-II Weyl semimetal TaIrTe4 under ultrafast photoexcitation, Light: Science & Applications , 2021

55. Topotactic phase transformations by concerted dual-ion migration of B-site cation and oxygen in multivalent cobaltite La–Sr–Co–Ox films, Nano Energy , 2020

54. High pressure effect on the phase transition and in-plane anisotropy of SnSe, Journal of Alloys and Compounds , 2020

53. Anomalous lattice shrinking of LaTiO3 thin film on SrTiO3 (111) induced by three-dimensional electron transfer, Journal of Applied Physics , 2020

52. Vacancy occupation-driven polymorphic transformation in cobalt ditelluride for boosted oxygen evolution reaction, ACS nano , 2020

51. Simplifying and accelerating kinetics enabling fast-charge Al batteries, J. Mater. Chem. A , 2020

50. Using strain to alter the energy bands of the monolayer MoSe2: a systematic study covering both tensile and compressive states, Applied Surface Science , 2020

49. In-situ resonant band engineering of solution-processed semiconductors generates high performance n-type thermoelectric nano-inks, Nature Communications , 2020

48. Charge Transfer Engineering via Multiple Heteroatom Doping in Dual Carbon-Coupled Cobalt Phosphides for Highly Efficient Overall Water Splitting, Applied Catalysis B: Environmental , 2020

47. Rational Construction of Nitrogen‐Doped Hierarchical Dual‐Carbon for Advanced Potassium‐Ion Hybrid Capacitors, Advanced Energy Materials , 2020

46. Boronization-Induced Ultrathin 2D Nanosheets with Abundant Crystalline–Amorphous Phase Boundary Supported on Nickel Foam Towards Efficient Water Splitting, Advanced Energy Materials , 2020

45. Charge Transfer Engineering via Multiple Heteroatom Doping in Dual Carbon-Coupled Cobalt Phosphides for Highly Efficient Overall Water Splitting, Applied Catalysis B: Environmental , 2019

44. High-throughput prediction of the ground-state collinear magnetic order of inorganic materials using Density Functional Theory, NPJ Computational Materials , 2019

43. Iron-Doping-Induced Phase Transformation in Dual Carbon Confined Cobalt Diselenide Enabling Superior Lithium Storage, ACS nano , 2019

42. Oriented Transformation of Co-LDH into 2D/3D ZIF-67 to Achieve Co-N-C Hybrids for Efficient Overall Water Splitting, Advanced Energy Materials , 2019

41. Two-Dimensional Dual Carbon-Coupled Defective Nickel Quantum Dots Towards Highly Efficient Overall Water Splitting, Applied Catalysis B: Environmental , 2019

40. Flat AgTe Honeycomb Monolayer on Ag(111), Journal of Physical Chemistry Letters , 2019

39. Exploring the Sodium Ion Storage Mechanism of Gallium Sulfide (Ga2S3): A Combined Experimental and Theoretical Approach, Nanoscale , 2019

38. Garnet Electrolyte Surface Degradation and Recovery, ACS Appl. Energy Mater. , 2018

37. Rationalizing Perovskites Data for Machine Learning and Materials Design, Journal of Physical Chemistry Letters , 2018

36. Screening magnetic two-dimensional atomic crystals with nontrivial electronic topology, Journal of Physical Chemistry Letters , 2018

35. Al2O3 coated LiCoO2 as cathode for high-capacity and long-cycling Li-ion batteries, Chinese Chem. Lett. , 2018

34. Li2S–Embedded copper metal–organic framework cathode with superior electrochemical performance for Li–S batteries, New J. Chem., 2018

33. Utilizing a metal as a sulfur host for high performance Li-S batteries, Nano Energy , 2018

32. Dynamic Hosts for High Performance Li-S Batteries Studied by Cryo-TEM and In Situ XRD , ACS Energy Lett. , 2018

31. Ultrafine Co Nanoparticles Encapsulated in Carbon Nanotubes-Grafted Graphene Sheets as Advanced Electrocatalysts for Hydrogen Evolution Reaction, Advanced Materials , 2018

30. Electronic coupling-tunable of cobalt sulfide/carbon composites for optimizing oxygen evolution reaction activity, J. Mater. Chem. A , 2018

29. Strongly coupling of Co9S8/Zn-Co-S heterostructures rooted in carbon nanocages towards efficient oxygen evolution reaction, Journal of Catalysis , 2018

28. Origin of negative thermal expansion in Zn2GeO4 revealed by high pressure study, Journal of Physics D: Applied Physics , 2018

27. Electrostatic Estimation of Intercalant Jump-Diffusion Barriers Using Finite-Size Ion Models, Journal of Physical Chemistry Letters , 2018

26. General Synthesis of Dual Carbon-Confined Metal Sulfides Quantum Dots Towards High-Performance Anodes for Sodium-Ion Batteries, Advanced Functional Materials , 2017

25. Fast Mg2+ Diffusion in Mo3(PO4)3O for Mg Batteries, ChemComm, 2017

24. Thickness-dependent phase transition and optical behavior of MoS2 films under high pressure , Nano Research, 2017

23. Surface doping of nanostructures , US Patent App. 15/254,148, 2016

22. Anharmonicity of monolayer MoS2, MoSe2, and WSe2: A Raman study under high pressure and elevated temperature, Applied Physics Letters, 2017

21. The Odyssey of Multivalent Cathode Materials: Open Questions and Future Challenges, Chemical Reviews, 2017

20. High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials, Scientific Data, 2017

19. Evaluation of sulfur spinel compounds for multivalent battery cathode applications, Energy Environmental Science, 2016

18. A High Capacity Thiospinel Cathode for Mg Batteries, Energy Environmental Science, 2016

17. Strain-Mediated Interfacial Dynamics During Au-PbS Core-Shell Nanostructure Formation, ACS nano, 2016

16. Is alpha-V 2 O 5 a cathode material for Mg insertion batteries?, Journal of Power Sources, 2016

15. Materials Design Rules for Multi-Valent Ion Mobility in Intercalation Structures, Chem. Mater., 2015

14. First-principles evaluation of Multi-valent cation insertion into Orthorhombic V2O5, Chemical Communications, 2015

13. Tunable metal-insulator transition in Nd1-xYxNiO3 (x=0.3,0.4) perovskites thin film at near room temperature, Applied Physics Letters, 2015

12. Spinel Compounds as Multivalent Battery Cathodes: A Systematic Evaluation Based on ab initio Calculations, Energy Environmental Science, 2015

11. Photoluminescence of Monolayer MoS2 on LaAlO3 and SrTiO3 substrates, Nanoscale, 2014

10. Quantum Manifestation of Elastic Constants in Nanofilms, Nanotechnology, 2014

9. Interplay between Quantum Size Effect and Strain Effect on Growth of Nanoscale Metal Thin Film, Phys. Rev. B, 2012

8. Quantum Electronic Stress: Density-Functional-Theory Formulation and Physical Manifesta- tion, Phys. Rev. Lett., 2012

7. Chemical versus thermal folding of graphene edges, Nano Research, 2011

6. Bistability of nanoscale Ag islands on a Si(111)-(4x1)-In surface induced by anisotropic stress, Phys. Rev. Lett., 2009

5. Quantum Manifestations of Graphene Edge Stress and Edge Instability: A First-Principles Study, Phys. Rev. Lett., 2009

4. Comparison study of the luminescent properties of the white-light long afterglow phosphors: CaxMgSi2O5+x:Dy3+(x = 1, 2, 3), Journal of Luminescence, 2009

3. Collective magnetic behavior of graphene nanohole superlattices, Nano Research, 2008

2. Local Structure of Nanocrystalline Lu2O3:Eu Studied by X-ray Absorption Spectroscopy, J. Phys. Chem. C, 2007

1. The Valence of Rare Earth Ions in R2MgSi2O7 :Eu,Dy (R=Ca,Sr) Long-afterglow Phosphors, Phys Status Solidi A, 2004

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