Piero Canepa

Principal investigator

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I am an Assistant Professor at the Department of Materials Science and Engineering in the Faculty of Engineering at the National University of Singapore. The nature of my research work is multidisciplinary covering the fields of materials science, chemistry, computational materials science, and incorporate foundations of thermodynamics, electrochemistry, theoretical chemistry and spectroscopy.

I received my bachelor’s and master’s degrees from the University of Torino (Italy) and my PhD from the University of Kent (United Kingdom). I was a Ramsay Memorial fellow at the University of Bath (United Kingdom), and a Postdoctoral fellow at the Lawrence Berkeley National Laboratory and the Massachusetts Institute of Technology under the guidance of Prof. Gerbrand Ceder.


1. As-grown Miniaturized True Zero-order Waveplates Based on Low-dimensional Ferrocene Crystals, Adv. Mater. (2023).

2. Exclusive Recognition of CO2 from Hydrocarbons by Aluminum Formate with Hydrogen-Confined Pore Cavities, J. Amer. Chem. Soc. (2023).

3. Noncryogenic Air Separation Using Aluminum Formate Al(HCOO)3 (ALF), J. Amer. Chem. Soc. (2023).

4. Mechanisms of Electronic and Ionic Transport during Mg Intercalation in Mg–S Cathode Materials and Their Decomposition Products, Chem. Mater. (2023).

5. Two-Dimensional Hybrid Dion–Jacobson Germanium Halide Perovskites, Chem. Mater. (2023).

6. Modeling the Effects of Salt Concentration on Aqueous and Organic Electrolytes, ChemRxiv, (2023).

7. kMCpy: A Python Package to Simulate Transport Properties in Solids with Kinetic Monte Carlo, ChemRxiv, (2023).

8. Strategies for Fitting Accurate Machine Learned Inter-atomic Potentials for Solid Electrolytes, Mater. Futures, 2 015101 (2023).

9. Achieving Near-unity Photoluminescence Quantum Yields in Organic-Inorganic Hybrid Antimony (III) Chlorides with the [SbCl5] Geometry, Angew. Chem., 62, e202216720 (2023).

10. Exploration of NaSICON Frameworks as Calcium-Ion Battery Electrodes, Chem. Mater. (2022).

11. Aluminum formate, Al(HCOO)3: An earth-abundant, scalable, and highly selective material for CO2 capture, Sci. Adv., 8, eade1473 (2022).

12. Pushing Forward Simulation Techniques of Ion Transport in Ion Conductors for Energy Materials, ACS Mater. Au (2022).

13. Hybrid Germanium Bromide Perovskites with Tunable Second Harmonic Generation, Angew. Chem., 61, e202208875 (2022).

14. Role of electronic passivation in stabilizing the lithium-LixPOyNz solid-electrolyte interphase, Phys. Rev. X Ener. 1, 023004, (2022).

15. Fundamental investigations on the sodium-ion transport properties of mixed polyanion solid-state battery electrolytes, Nat. Commun., 13 4470 (2022).

16. Effect of exchange-correlation functionals on the estimation of migration barriers in battery materials, npj Comp. Mater., 8 160 (2022).

17. ACS In Focus: Machine Learning in Materials Science, ACS In Focus (2022) ‍9780841299467.

18. The Resistive Nature of Decomposing Interfaces of Solid Electrolytes with Alkali Metal Electrodes, J. Mater. Chem. A, (2022).

19. Rational Design of Mixed Polyanion Electrodes NaxV2P3-i(Si/S)iO12 for Sodium Batteries, Chem. Mater., 34, 3373-3382 (2022).

20. Design and Characterization of Host Frameworks for Facile Magnesium Transport, Annu. Rev. Mater. Res., 52: 6.1-6.30 (2022).

21. Stacking Faults Assist Lithium-Ion Conduction in a Halide-Based Superionic Conductor, J. Am. Chem. Soc., 144, 5795-5811 (2022).

22. Superionic Conduction in the Plastic Crystal Polymorph of Na4P2S6, ACS Energy Lett., 7, 1403−1411 (2022).

23. Editorial Virtual Issue: Solid Electrolytes in the Spotlight, Chem. Mater., 34, 463-467 (2022).

24. H2O and CO2 Surface Contamination of the Lithium Garnet Li7La3Zr2O12 Solid Electrolyte, J. Mater. Chem. A, 10 4960-4973 (2022).

25. Crystal Structure of NaxV2(PO4)3, an Intriguing Phase Spotted in the Na3V2(PO4)3-Na1V2(PO4)3 System, Chem. Mater., 34, 451-462 (2022).

26. Towards Autonomous High-Throughput Multiscale Modelling of Battery Interfaces, Energy Environ. Sci., 15, 579-594 (2022).

27. Phase Stability and Sodium-Vacancy Orderings in a NaSICON Electrode, J. Mater. Chem. A, 10, 209-217 (2022).

28. Devil is in the Defects: Electronic Conductivity in Solid Electrolytes, Chem. Mater., 33, 7484-7498 (2021).

29. Favorable Interfacial Chemomechanics Enables Stable Cycling of High Li- Content Li-In/Sn Anodes in Sulfide Electrolyte Based Solid-State Batteries, Chem. Mater., 33, 6029-6040 (2021).

30. Searching Ternary Oxides and Chalcogenides as Positive Electrodes for Calcium Batteries, Chem. Mater., 33, 5809-5821 (2021).

31. Insights into the Rich Polymorphism of the Na+ Ion Conductor Na3PS4 from the Perspective of Variable-Temperature Diffraction and Spectroscopy, Chem. Mater., 33, 5652-5667 (2021).

32. Unlocking the origin of compositional fluctuations in InGaN light emitting diodes, Phys. Rev. Materials 5, 024605 (2021).

33. Elucidating the Nature of Grain Boundary Resistance in Lithium Lanthanum Titanate, J. Mater. Chem. A, 9 6487-6498 (2021).

34. A Chemical Map of NaSiCON Electrode Materials for Sodium-ion Batteries, J. Mater. Chem. A 9, 281 (2021) -A HOT Papers.

35. Under Pressure: Mechanochemical Effects on Structure and Ion Conduction in the Sodium-Ion Solid Electrolyte Na3PS4, J. Am. Chem. Soc., 142, 18422 (2020).

36. Phase Behavior in Rhombohedral NaSiCON Electrolytes and Electrodes, Chem. Mater. 32, 7908 (2020).

37. Understanding the nature of the passivation layer enabling reversible calcium plating, Energy Environ. Sci., 817 (2020).

38. Understanding the Structural and Electronic Properties of Bismuth Trihalides and Related Compounds, Inorg. Chem., 59, 3377−3386 (2020).

39. Probing Mg Migration in Spinel Oxides, Chem. Mater., (2020).

40. Ionic Transport in Potential Coating Materials for Mg Batteries, Chem. Mater., 31, 10, 8087-8099 (2019).

41. Theoretical Modelling of Multivalent Ions in Inorganic Hosts, Energy and Environment Series No. 23, Magnesium Batteries: Research and Applications.

42. Fundamentals of inorganic solid-state electrolytes for batteries, Nature Materials, 18, 1278-1291 (2019).

43. Metal-free perovskites for non linear optical materials, Chem. Sci., 10, 8187-8194 (2019).

44. Toward Understanding the Different Influences of Grain Boundaries on Ion Transport in Sulfide and Oxide Solid Electrolytes, Chem. Mater. 31, 5296 (2019).

45. Designing interfaces in energy materials applications with first-principles calculations, npj Comp. Mater 5:19 (2019).

46. Evaluation of Mg Compounds as Coating Materials in Mg Batteries, Front. Chem. 7, 24 (2019).

47. Computational analysis and identification of battery materials, Phys. Sci. Rev., 20180044, ISSN (Online) 2365-659X.

48. On the Balance of Intercalation and Conversion Reactions in Battery Cathodes, Adv. Energy Mater. 8, 1800379 (2018).

49. Particle Morphology and Lithium Segregation to Surfaces of the Li7La3Zr2O12 Solid Electrolyte, Chem. Mater. 30 (9), 3019–3027 (2018).

50. Correction to "Atomic-Scale Influence of Grain Boundaries on Li-Ion Conduction in Solid Electrolytes for All-Solid-State Batteries", J. Am. Chem. Soc. 140 (22), 7044 (2018).

51. Atomic-Scale Influence of Grain Boundaries on Li-Ion Conduction in Solid Electrolytes for All-Solid-State Batteries, J. Am. Chem. Soc. 140 (1), 362–368 (2018).

52. High magnesium mobility in ternary spinel chalcogenides, Nat. Commun. 8, 1759 (2017).

53. Role of Point Defects in Spinel Mg Chalcogenide Conductors, Chem. Mater. 29 (22), 9657–9667 (2017).

54. Influence of Inversion on Mg Mobility and Electrochemistry in Spinels, Chem. Mater. 29 (18), 7918–7930 (2017).

55. Continuum Model of Gas Uptake for Inhomogeneous Fluids, J. Phys. Chem. C 121 (33), 17625–17632 (2017).

56. Interaction of Acid Gases SO2 and NO2 with Coordinatively Unsaturated Metal Organic Frameworks: M-MOF-74 (M = Zn, Mg, Ni, Co), Chem. Mater. 29 (10), 4227–4235 (2017).

57. Magnesium ion mobility in post-spinels accessible at ambient pressure, Chem. Commun 53, 5171-5174 (2017).

58. Odyssey of Multivalent Cathode Materials: Open Questions and Future Challenges, Chem. Rev. 117 (5), 4287–4341 (2017).

59. An efficient algorithm for finding the minimum energy path for cation migration in ionic materials., J. Chem. Phys. 145, 074112 (2016).

60. Evaluation of sulfur spinel compounds for multivalent battery cathode applications., Energy Environ. Sci. 9, 3201-3209 (2016).

61. Assessing the formation of weak sodium complexes with negatively charged ligands, Phys. Chem. Chem. Phys. 18, 13118-13125 (2016).

62. Role of Structural H2O in Intercalation Electrodes: The Case of Mg in Nanocrystalline Xerogel-V2O5, Nano Lett. 16 (4), 2426–2431 (2016).

63. Elucidating the structure of the magnesium aluminum chloride complex electrolyte for magnesium-ion batteries, Energy Environ. Sci. 8, 3718-3730 (2015).

64. Structural, elastic, thermal, and electronic responses of small-molecule-loaded metal–organic framework materials, J. Mater. Chem. A 3, 986-995 (2015).

65. First-principles evaluation of multi-valent cation insertion into orthorhombic V2O5, Chem. Commun. 51, 13619-13622 (2015).

66. Materials Design Rules for Multivalent Ion Mobility in Intercalation Structures, Chem. Mater. 27 (17), pp 6016–6021 (2015).

67. The Intercalation Phase Diagram of Mg in V2O5 from First-Principles, Chem. Mater. 27 (10), 3733–3742 (2015).

68. Understanding the Initial Stages of Reversible Mg Deposition and Stripping in Inorganic Nonaqueous Electrolytes, Chem. Mater. 27 (9), 3317–3325 (2015).

69. Spinel compounds as multivalent battery cathodes: a systematic evaluation based on ab initio calculations, Energy Environ. Sci. 8, 964 (2015).

70. Water Reaction Mechanism in Metal Organic Frameworks with Coordinatively Unsaturated Metal Ions: MOF-74, Chem. Mater. 26 (23), 6886–6895 (2014).

71. Study of van der Waals bonding and interactions in metal organic framework materials, J. Phys.: Condens. Matter, 26 (13) 133002 (2014).

72. Mechanism of Preferential Adsorption of SO2 into Two Microporous Paddle Wheel Frameworks M(bdc)(ted)0.5, Chem. Mater. 25 (23), 4653–4662 (2013).

73. High-throughput screening of small-molecule adsorption in MOF, J. Mater. Chem. A 1, 13597-13604 (2013).

74. Water Cluster Confinement and Methane Adsorption in the Hydrophobic Cavities of a Fluorinated Metal–Organic Framework., J. Am. Chem. Soc. 135 (34), 12615–12626 (2013).

75. NMR study of small molecule adsorption in MOF-74-Mg, J. Chem. Phys. 138, 154704 (2013).

76. When metal organic frameworks turn into linear magnets, Phys. Rev. B 87, 094407 (2013).

77. Diffusion of Small Molecules in Metal Organic Framework Materials, Phys. Rev. Lett. 110, 026102 (2013).

78. Spectroscopic characterization of van der Waals interactions in a metal organic framework with unsaturated metal centers: MOF-74–Mg, J. Phys.: Condens. Matter, 24 424203 (2012).

79. Elastic and Vibrational Properties of α- and β-PbO, J. Phys. Chem. C, 116 (40), 21514–21522 (2012).

80. Tuning the Gate Opening Pressure of Metal–Organic Frameworks (MOFs) for the Selective Separation of Hydrocarbons, J. Am. Chem. Soc. 134 (37), 15201–15204 (2012).

81. Stability and Hydrolyzation of Metal Organic Frameworks with Paddle-Wheel SBUs upon Hydration, Chem. Mater. 24 (16), 3153–3167 (2012).

82. Comparison of a calculated and measured XANES spectrum of α-Fe2O3., Phys. Chem. Chem. Phys. 13, 12826–12834 (2011).

83. J-ICE: a new Jmol interface for handling and visualizing crystallographic and electronic properties., J. Appl. Cryst. 44, 225–229 (2011).

84. Affinity of hydroxyapatite (001) and (010) surfaces to formic and alendronic acids: a quantum-mechanical and infrared study, Phys. Chem. Chem. Phys. 13, 1099-1111 (2011).

85. Hematite contaminated by heavy metals, Geochim. Cosmochim. Acta.