papers

2025

1. 

   Accelerating the discovery of disordered multi-component solid-state electrolytes using machine learning interatomic potentials

   Yanhao Deng, Yan Li, Gopalakrishnan Sai Gautam, Bonan Zhu*, and Zeyu Deng*

   J. Mater. Chem. A, 2025, DOI: 10.1039/D5TA05321H

   #batteries, machine learning
2. Temperature-Regulated Gating Enables Gas Separations in Ultramicroporous Aluminum Formate, ALF

   Hayden A. Evans*, Taner Yildirim, Gavin A. McCarver, Thuc T. Mai, Yongqiang Cheng, Zeyu Deng, Ryan A. Klein, Dan Zhao, and 4 more authors

   Chem. Mater., 2025, DOI: 10.1021/acs.chemmater.5c01157

   #alf
3. Topochemical photocycloaddition in two-dimensional lead-halide coordination polymers with tunable phosphorescence

   Zhongwei Chen, Jin Wu, Zeyu Deng*, Congcong Chen, Jianning Feng, Baixu Ma, Lizhi Tao, Lingling Mao, and 1 more author

   Chem. Sci., 2025, 16, 16004-16015

   #perovskites
4. Hydrophobic Metal–Formate Composites for Efficient CO₂ Capture

   Rajesh Das, He Li, Hayden A. Evans, Zeyu Deng, Dan Zhao*, and Anthony K. Cheetham*

   J. Am. Chem. Soc., 2025, 147, 8377-8385

   #alf
5. Predicting thermodynamic stability of inorganic compounds using ensemble machine learning based on electron configuration

   Hao Zou, Haochen Zhao, Mingming Lu, Jiong Wang, Zeyu Deng, and Jianxin Wang*

   Nat. Commun., 2025, 16, 203

   #machine learning

2024

1. Miscibility of Li₄GeO₄ into Li₃ PS₄ Solid Electrolytes from First-Principles Methods

   Yan Li, Zeyu Deng, Chuyang Chen, and Pieremanuele Canepa*

   Chem. Mater., 2024, 36, 7877-7886

   #batteries
2. Thermodynamics of Sodium–Lead Alloys for Negative Electrodes from First-Principles

   Damien K. J. Lee, Zeyu Deng, Gopalakrishnan Sai Gautam, and Pieremanuele Canepa*

   Chem. Mater, 2024, 36, 6831-6837

   #batteries
3. Effects of Grain Boundaries and Surfaces on Electronic and Mechanical Properties of Solid Electrolytes

   Weihang Xie, Zeyu Deng, Zhengyu Liu, Theodosios Famprikis, Keith T. Butler, and Pieremanuele Canepa*

   Adv. Energy Mater., 2024, 14, 2304230

   #batteries

2023

1. 0D Pyramid-intercalated 2D Bimetallic Halides with Tunable Electronic Structures and Enhanced Emission under Pressure

   Yang Liu, Jiayuan Liang, Zeyu Deng*, Songhao Guo, Xiaoqin Ji, Congcong Chen, Pieremanuele Canepa, Xujie Lü*, and 1 more author

   Angew. Chem. Int. Ed., 2023, 62, e202314977

   #perovskites
2. kMCpy: A python package to simulate transport properties in solids with kinetic Monte Carlo

   Zeyu Deng*, Tara P. Mishra, Weihang Xie, Daanyal Ahmed Saeed, Gopalakrishnan Sai Gautam, and Pieremanuele Canepa*

   Comput. Mater. Sci., 2023, 229, 112394

   #batteries
3. Hydrogen Storage with Aluminum Formate, ALF: Experimental, Computational, and Technoeconomic Studies

   Hayden A Evans*, Taner Yildirim*, Peng Peng, Yongqiang Cheng, Zeyu Deng, Qiang Zhang, Dinesh Mullangi, Dan Zhao, and 4 more authors

   J. Am. Chem. Soc., 2023, 145, 22150–22157

   #alf
4. Kinetic Monte Carlo Simulations of Sodium Ion Transport in NaSICON Electrodes

   Ziliang Wang, Tara P Mishra, Weihang Xie, Zeyu Deng, Gopalakrishnan Sai Gautam, Anthony K Cheetham, and Pieremanuele Canepa*

   ACS Mater. Lett., 2023, 5, 2499–2507

   #batteries
5. On the Active Components in Crystalline Li–Nb–O and Li–Ta–O Coatings from First Principles

   Hengning Chen, Zeyu Deng, Yuheng Li, and Pieremanuele Canepa*

   Chem. Mater., 2023, 35, 5657-5670

   #batteries
6. As-grown Miniaturized True Zero-order Waveplates Based on Low-dimensional Ferrocene Crystals

   Zhipeng Li, Xuezhi Ma*, Fengxia Wei, Dapeng Wang, Zeyu Deng, Mengting Jiang, Arif M. Siddiquee, Kun Qi, and 7 more authors

   Adv. Mater., 2023, 35, 2302468

   #mof
7. Exclusive Recognition of CO₂ from Hydrocarbons by Aluminum Formate with Hydrogen-Confined Pore Cavities

   Zhaoqiang Zhang#, Zeyu Deng#, Hayden A. Evans, Dinesh Mullangi, Chengjun Kang, Shing Bo Peh, Yuxiang Wang, Craig M. Brown, and 4 more authors

   J. Am. Chem. Soc., 2023, 145, 11643-11649

   #alf
8. Noncryogenic Air Separation Using Aluminum Formate Al(HCOO)₃ (ALF)

   Dinesh Mullangi, Hayden A. Evans*, Taner Yildirim, Yuxiang Wang, Zeyu Deng, Zhaoqiang Zhang, Thuc T. Mai, Fengxia Wei, and 6 more authors

   J. Am. Chem. Soc., 2023, 145, 9850–9856

   #alf
9. Unraveling the charge transfer variation of tetrathiafulvalene-based organic crystals through fragment charge difference calculation

   Yakui Mu, Tan Wang, Zeyu Deng, Bun Chan, and Tiesheng Wang*

   APL Mater., 2023, 11, 031104

   #organic
10. Two-Dimensional Hybrid Dion–Jacobson Germanium Halide perovskites

    Congcong Chen, Xin Zhao, Yaping Gong, Yang Liu, Zhongwei Chen, Luming Zhang, Jian Chen, Zeyu Deng, and 4 more authors

    Chem. Mater., 2023, 35, 3265–3275

    #perovskites
11. Zirconia-free NaSICON solid electrolyte materials for sodium all-solid-state batteries

    Aaron Jue Kang Tieu, Eunike Mahayoni, Yuheng Li, Zeyu Deng, François Fauth, Jean-Noël Chotard, Vincent Seznec, Stefan Adams, and 2 more authors

    J. Mater. Chem. A, 2023, 11, 23233–23242

    #batteries
12. Achieving Near-unity Photoluminescence Quantum Yields in Organic-Inorganic Hybrid Antimony (III) Chlorides with the [SbCl₅] Geometry

    Chen Sun, Zeyu Deng, Zhiyuan Li, Zhongwei Chen, Xuanyu Zhang, Jian Chen, Haipeng Lu, Pieremanuele Canepa, and 2 more authors

    Angew. Chem. Int. Ed., 2023, 62, e202216720

    #perovskites

2022

1. Variable Temperature Behaviour of the Hybrid Double Perovskite MA₂KBiCl₆

   Fengxia Wei*, Yue Wu, Shijing Sun, Zeyu Deng, Li Tian Chew, Baisong Cheng, Cheng Cheh Tan, Timothy J. White, and 1 more author

   Molecules, 2022, 28, 174

   #perovskites
2. Phase stability and sodium-vacancy orderings in a NaSICON electrode

   Ziliang Wang, Sunkyu Park, Zeyu Deng, Dany Carlier, Jean-Noël Chotard*, Laurence Croguennec, Gopalakrishnan Sai Gautam, Anthony K. Cheetham, and 2 more authors

   J. Mater. Chem. A, 2022, 10, 209–217

   #batteries
3. Fundamental investigations on the sodium-ion transport properties of mixed polyanion solid-state battery electrolytes

   Zeyu Deng*, Tara P. Mishra, Eunike Mahayoni, Qianli Ma, Aaron Jue Kang Tieu, Olivier Guillon, Jean-Noël Chotard, Vincent Seznec, and 4 more authors

   Nat. Commun., 2022, 13, 4470

   #batteries
4. Aluminum formate, Al(HCOO)₃ : An earth-abundant, scalable, and highly selective material for CO₂ capture

   Hayden A. Evans#, Dinesh Mullangi#, Zeyu Deng#, Yuxiang Wang#, Shing Bo Peh#, Fengxia Wei, John Wang, Craig M. Brown, and 3 more authors

   Sci. Adv., 2022, 8, eade1473

   #alf
5. Hybrid Germanium Bromide perovskites with Tunable Second Harmonic Generation

   Yang Liu, Ya-Ping Gong, Shining Geng, Mei-Ling Feng, Despoina Manidaki, Zeyu Deng, Constantinos C. Stoumpos, Pieremanuele Canepa, and 3 more authors

   Angew. Chem. Int. Ed., 2022, 61, e202208875

   #perovskites
6. Towards autonomous high-throughput multiscale modelling of battery interfaces

   Zeyu Deng, Vipin Kumar, Felix T. Bölle, Fernando Caro, Alejandro A. Franco, Ivano E. Castelli, Pieremanuele Canepa, and Zhi Wei Seh

   Energy Environ. Sci., 2022, 15, 579–594

   #batteries
7. Superionic Conduction in the Plastic Crystal Polymorph of Na₄P₂S₆

   Tanja Scholz, Christian Schneider, Maxwell W. Terban, Zeyu Deng, Roland Eger, Martin Etter, Robert E. Dinnebier, Pieremanuele Canepa, and 1 more author

   ACS Energy Lett., 2022, 7, 1403–1411

   #batteries
8. Crystal Structure of Na₂V₂(PO₄)₃, an Intriguing Phase Spotted in the Na₃V₂(PO₄)₃–Na₁V₂(PO₄)₃ System

   Sunkyu Park, Ziliang Wang, Zeyu Deng, Iona Moog, Pieremanuele Canepa, François Fauth, Dany Carlier, Laurence Croguennec, and 2 more authors

   Chem. Mater., 2022, 34, 451–462

   #batteries

2021

1. Slow carrier relaxation in tin-based perovskite nanocrystals

   Linjie Dai, Zeyu Deng, Florian Auras, Heather Goodwin, Zhilong Zhang, John C. Walmsley, Paul D. Bristowe, Felix Deschler, and 1 more author

   Nat. Photon., 2021, 15, 696–702

   #perovskites
2. Unlocking the origin of compositional fluctuations in InGaN light emitting diodes

   Tara P. Mishra, Govindo J. Syaranamual, Zeyu Deng*, Jing Yang Chung, Li Zhang, Sarah A. Goodman, Lewys Jones, Michel Bosman, and 3 more authors

   Phys. Rev. Mater., 2021, 5, 024605

   #InGaN
3. Direct Pyrolysis of a Manganese–Triazolate Metal–Organic Framework into Air–Stable Manganese Nitride Nanoparticles

   Yating Hu, Changjian Li, Shibo Xi, Zeyu Deng, Ximeng Liu, Anthony K. Cheetham, and John Wang

   Adv. Sci., 2021, 8, 2003212

   #mof

2020

1. Phase Behavior in Rhombohedral NaSiCON Electrolytes and Electrodes

   Zeyu Deng*, Gopalakrishnan Sai Gautam, Sanjeev Krishna Kolli, Jean-Noël Chotard, Anthony K. Cheetham, Christian Masquelier, and Pieremanuele Canepa

   Chem. Mater., 2020, 32, 7908–7920

   #batteries
2. Understanding the Structural and Electronic Properties of Bismuth Trihalides and Related Compounds

   Zeyu Deng, Fengxia Wei, Yue Wu, Ram Seshadri, Anthony K. Cheetham, and Pieremanuele Canepa

   Inorg. Chem., 2020, 59, 3377–3386

   #alf
3. Halogenated Metal–Organic Framework Glasses and Liquids

   Jingwei Hou, María Laura Ríos Gómez, Andraž Krajnc, Aoife McCaul, Shichun Li, Alice M. Bumstead, Adam F. Sapnik, Zeyu Deng, and 9 more authors

   J. Am. Chem. Soc., 2020, 142, 3880–3890

   #mof

2019

1. Metal-free perovskites for non linear optical materials

   Thomas W. Kasel#, Zeyu Deng#, Austin M. Mroz#, Christopher H. Hendon, Keith T. Butler, and Pieremanuele Canepa

   Chem. Sci., 2019, 10, 8187–8194

   #perovskites
2. Improving the Acidic Stability of Zeolitic Imidazolate Frameworks by Biofunctional Molecules

   Song Gao, Jingwei Hou, Zeyu Deng, Tiesheng Wang, Sebastian Beyer, Ana Guilherme Buzanich, Joseph J. Richardson, Aditya Rawal, and 7 more authors

   Chem, 2019, 5, 1597–1608

   #mof
3. Ab initio computation for solid-state ³¹P NMR of inorganic phosphates: revisiting X-ray structures

   Kartik Pilar, Zeyu Deng, Molleigh B. Preefer, Joya A. Cooley, Raphaële Clément, Ram Seshadri, and Anthony K. Cheetham

   Phys. Chem. Chem. Phys., 2019, 21, 10070–10074

   #nmr
4. Enhanced visible light absorption for lead-free double perovskite Cs₂AgSbBr₆

   Fengxia Wei, Zeyu Deng, Shijing Sun, Noor Titan Putri Hartono, Hwee Leng Seng, Tonio Buonassisi, Paul D. Bristowe, and Anthony K. Cheetham

   Chem. Commun., 2019, 55, 3721–3724

   #perovskites
5. Polymorphism in M(H₂PO₂)₃ (M = V, Al, Ga) compounds with the perovskite-related ReO₃ structure

   Hayden A. Evans#, Zeyu Deng#, Ines E. Collings, Yue Wu, Jessica L. Andrews, Kartik Pilar, Joshua M. Tuffnell, Guang Wu, and 5 more authors

   Chem. Commun., 2019, 55, 2964–2967

   #alf
6. Rational design of novel halide perovskites combining computations and experiments

   Zeyu Deng

   University of Cambridge, 2019, DOI: 10.17863/CAM.35247

2018

1. The competition between mechanical stability and charge carrier mobility in MA-based hybrid perovskites: insight from DFT

   Jung-Hoon Lee#, Zeyu Deng#, Nicholas C. Bristowe, Paul D. Bristowe, and Anthony K. Cheetham

   J. Mater. Chem. C, 2018, 6, 12252–12259

   #perovskites
2. Octahedral connectivity and its role in determining the phase stabilities and electronic structures of low-dimensional, perovskite-related iodoplumbates

   Zeyu Deng, Gregor Kieslich, Paul D. Bristowe, Anthony K. Cheetham, and Shijing Sun

   APL Mater., 2018, 6, 114202

   #perovskites
3. Elastic properties and thermal expansion of lead-free halide double perovskite Cs₂AgBiBr₆

   Liyuan Dong, Shijing Sun, Zeyu Deng, Wei Li, Fengxia Wei, Yajun Qi, Yanchun Li, Xiaodong Li, and 2 more authors

   Comput. Mater. Sci., 2018, 141, 49–58

   #perovskites

2017

1. Factors Influencing the Mechanical Properties of Formamidinium Lead Halides and Related Hybrid perovskites

   Shijing Sun, Furkan H. Isikgor, Zeyu Deng, Fengxia Wei, Gregor Kieslich, Paul D. Bristowe, Jianyong Ouyang, and Anthony K. Cheetham

   ChemSusChem, 2017, 10, 3740–3745

   #perovskites
2. Synthesis and Characterization of the Rare-Earth Hybrid Double perovskites: (CH₃NH₃)₂KGdCl₆ and (CH₃NH₃)₂KYCl₆

   Zeyu Deng, Fengxia Wei, Federico Brivio, Yue Wu, Shijing Sun, Paul D. Bristowe, and Anthony K. Cheetham

   J. Phys. Chem. Lett., 2017, 8, 5015–5020

   #perovskites
3. Variable temperature and high-pressure crystal chemistry of perovskite formamidinium lead iodide: a single crystal X-ray diffraction and computational study

   Shijing Sun, Zeyu Deng, Yue Wu, Fengxia Wei, Furkan Halis Isikgor, Federico Brivio, Michael W. Gaultois, Jianyong Ouyang, and 3 more authors

   Chem. Commun., 2017, 53, 7537–7540

   #perovskites
4. Synthesis and Properties of a Lead-Free Hybrid Double Perovskite: (CH₃NH₃)₂AgBiBr₆

   Fengxia Wei, Zeyu Deng, Shijing Sun, Fenghua Zhang, Donald M. Evans, Gregor Kieslich, Satoshi Tominaka, Michael A. Carpenter, and 3 more authors

   Chem. Mater., 2017, 29, 1089–1094

   #perovskites

2016

1. Exploring the properties of lead-free hybrid double perovskites using a combined computational-experimental approach

   Zeyu Deng, Fengxia Wei, Shijing Sun, Gregor Kieslich, Anthony K. Cheetham, and Paul D. Bristowe

   J. Mater. Chem. A, 2016, 4, 12025–12029

   #perovskites
2. The synthesis, structure and electronic properties of a lead-free hybrid inorganic-organic double perovskite (MA)₂KBiCl₆ (MA = methylammonium)

   Fengxia Wei, Zeyu Deng, Shijing Sun, Fei Xie, Gregor Kieslich, Donald M Evans, Michael A Carpenter, Paul D Bristowe, and 1 more author

   Mater. Horiz., 2016, 3, 328–332

   #perovskites