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Unraveling the superior anchoring of lithium polyselenides to the confinement bilayer C2N: an efficient host material for lithium–selenium batteries

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Machine learning-assisted materials development and device management in batteries and supercapacitors: performance comparison and challenges

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Understanding the interactions between lithium polysulfides and anchoring materials in advanced lithium–sulfur batteries using density functional theory

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Phys. Chem. Chem. Phys., 2022, 24, 8604
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Oxygen Functional Groups Regulating Sulfur Distribution in Carbon Micropores to Enhance Solid-Phase Conversion Reactions for Lithium–Sulfur Batteries

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ACS Appl. Mater. Interfaces, 2025, 17, 22822
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Understanding the structure-property relationships in hydrothermally reduced graphene oxide hydrogels

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Cobalt phthalocyanine is a suitable scaffold for lithium polysulfide (Li2Sn n = 2–8)

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Chemical Physics Letters, 2020, 739, 136942
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Achieving three-dimensional lithium sulfide growth in lithium-sulfur batteries using high-donor-number anions

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Nat Commun, 2019, 10
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DFT Model of Elemental Sulfur in Sulfolane Solutions

Mikhail Yur’evich Ovchinnikov, Elena Vladimirovna Kuzmina, Elena Vladimirovna Karaseva, Sergey Leonidovich Khursan and Vladimir Sergeevich Kolosnitsyn

J. Phys. Chem. A, 2023, 127, 8971
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Advances in multi-functional flexible interlayers for Li–S batteries and metal-based batteries

Jian-Qiu Huang, Woon Gie Chong, Biao Zhang and Xinyue Ma

Materials Today Communications, 2021, 28, 102566
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High-Performance Hydrogen Storage Properties of Li-Decorated B2N2 Nanosheets: A Periodic Density Functional Theory Study

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Energy Fuels, 2021, 35, 6858
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Dual chemifunctional tin(IV) oxide/nanoperforated graphene interlayer as a polysulfide adsorbent for use in high-performance lithium–sulfur batteries

Junho Lee, Sang Yeop Hwang, Byeong Il Oh, Young Gyu Jeon, Nae Yeon Jung, Wook Ahn, Hyung-Kyu Lim and Hyun-Kyung Kim

Chemical Engineering Journal, 2024, 480, 147996
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Au modified single vacancy graphene as anchoring material for lithium–sulfur batteries

Zhengyan Song, Chunsheng Guo and Yong Zhao

Chemical Physics Letters, 2021, 762, 138101
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Reducing the shuttle effect in Li-S batteries with oxygenated penta-SiC₂ monolayer

Sara Adnan Mahmood, Kamal A. Soliman, Nadhratun Naiim Mobarak and Mohamed F. Shibl

Ionics, 2025, 31, 7757
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DFT Simulation-Based Design of 1T-MoS2 Cathode Hosts for Li-S Batteries and Experimental Evaluation

Elaheh Hojaji, Eleftherios I. Andritsos, Zhuangnan Li, Manish Chhowalla, Constantina Lekakou and Qiong Cai

IJMS, 2022, 23, 15608
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Inhibition Mechanism of θ-Fe3C on the Shuttle Effect from a First-Principles Study

Yaodong Rou, WenQing Li, Yanyan Du, Yaqin Wu, Weixin Lei and Qiong Yang

J. Phys. Chem. C, 2023, 127, 22464
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Synergistic physical and chemical polysulfide immobilization via laser-induced graphene separator in Li S batteries

Navid Aslfattahi, Maryam Sadat Kiai, Nilgun Baydogan, Chaohe Xu, Lingenthiran Samylingam and Kumaran Kadirgama

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Strong lithium-polysulfide anchoring effect of amorphous carbon for lithium–sulfur batteries

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Current Applied Physics, 2021, 22, 94
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Density functional theory model of Li–S electrochemical system with explicit solvation of lithium polysulfides by sulfolane

Mikhail Yur'evich Ovchinnikov, Elena Vladimirovna Kuzmina, Elena Vladimirovna Karaseva, Sergey Leonidovich Khursan and Vladimir Sergeevich Kolosnitsyn

Int J of Quantum Chemistry, 2022, 122
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Graphene and its derivatives in lithium–sulfur batteries

Yunya Zhang, Zan Gao, Ningning Song, Jiajun He and Xiaodong Li

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Two-dimensional materials for advanced Li-S batteries

Qinjun Shao, Zhong-Shuai Wu and Jian Chen

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Enhancing the performance of a lithium-sulfur battery with spatially confined mesoporous nanoreactors in sulfurized polyacrylonitrile cathodes

Hao Liu, Tianqi Yan, Qiang Xu, Yun Zhang, Yongbing Li, Na Han, Haihui Liu and Xingxiang Zhang

Journal of Colloid and Interface Science, 2025, 678, 829
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Combining theory and experiment in lithium–sulfur batteries: Current progress and future perspectives

Xiang Chen, Tingzheng Hou, Kristin A. Persson and Qiang Zhang

Materials Today, 2019, 22, 142
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High Energy Density Lithium–Sulfur Batteries Based on Carbonaceous Two-Dimensional Additive Cathodes

Julen Castillo, Alexander Santiago, Xabier Judez, Jose Antonio Coca-Clemente, Amaia Saenz de Buruaga, Juan Luis Gómez-Urbano, Jose Antonio González-Marcos, Michel Armand, Chunmei Li and Daniel Carriazo

ACS Appl. Energy Mater., 2023, 6, 3579
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Super heating/cooling rate enabled by microwave shock on polymeric graphene foam for high performance Lithium–Sulfur batteries

Yiyang Liu, Yan Zhang, Yang Liu, Jie Zhu, Zhen Ge, Zhongjun Li and Yongsheng Chen

Carbon, 2021, 173, 809
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Approach to Increase the Utilization of Active Material in a High Sulfur-Loaded Cathode for High Areal Capacity Room-Temperature Sodium–Sulfur Batteries

Ajit Kumar, Arnab Ghosh, Arpita Ghosh, Aakash Ahuja, Maria Forsyth, Douglas R. MacFarlane and Sagar Mitra

ACS Appl. Energy Mater., 2021, 4, 384
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VX (X = S, Se) as anchoring materials for lithium-sulfur batteries – A theoretical study

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Computational Materials Science, 2022, 210, 111040
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Computational design of promising 2D electrode materials for Li-ion and Li–S battery applications

Ke Fan, Yuen Hong Tsang and Haitao Huang

Materials Reports: Energy, 2023, 3, 100213
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Nitrogen-Doped Buckybowls as Potential Scaffold Material for Lithium-Sulfur Battery: A DFT Study

Meera Cheviri and Senthilkumar Lakshmipathi

Electrocatalysis, 2021, 12, 678
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Suppressing the shuttle effect in lithium‐sulphur batteries by defective single‐walled ZnO nanotube: A DFT study

Jiaxuan Zou, Yongan Cao, Bo Zhang and Wenju Wang

Can J Chem Eng, 2023, 101, 347
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Cotton-Derived Fe/Fe3C-Encapsulated Carbon Nanotubes for High-Performance Lithium–Sulfur Batteries

Ruoxi Chen, Yucheng Zhou and Xiaodong Li

Nano Lett., 2022, 22, 1217
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Edge Chemistry of Armchair Graphene Nanoribbons Containing Sulfur Functional Groups: Towards an Understanding of the Spin‐Dependent Electrochemistry

Florentino López‐Urías, Juan L. Fajardo‐Díaz, Alejandro J. Cortés‐López, Cristina L. Rodríguez‐Corvera, Luis E. Jiménez‐Ramírez and Emilio Muñoz‐Sandoval

Advcd Theory and Sims, 2020, 3
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Effect of biaxial tensile strain on the photovoltaic properties of O-doped monolayer SnSe2: a first-principles study

Xinning Li, Lu Yang, Hangqing Wu, Liqun Wu and Ruiyuan Li

Surface Science, 2025, 762, 122829
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Aluminum and lithium sulfur batteries: a review of recent progress and future directions

Berna Akgenc, Sevil Sarikurt, Mehmet Yagmurcukardes and Fatih Ersan

J. Phys.: Condens. Matter, 2021, 33, 253002
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A DFT investigation into the possibility of using noble gas encapsulated fullerenes for Li storage

Mehdi D. Esrafili and Shabnam Sadeghi

Chemical Physics Letters, 2022, 787, 139236
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Single Transition Metal Atom Catalyst for a High-Performance Li–S Battery with a Graphdiyne–Graphene Heterostructure Host: A DFT Investigation + ML Predictions

Abhijitha V G, Rohit Batra and B. R. K. Nanda

ACS Catal., 2024, 14, 8874
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Enhancements of surface functional groups and degree of graphitization in gamma irradiated activated carbon as an electrode material

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Radiation Physics and Chemistry, 2022, 195, 110062
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On the role of oxidized graphene interfaces in lithium sulfur batteries: Thermodynamic and kinetic aspects using density functional theory

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Applied Surface Science, 2021, 550, 149358
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The role of functional materials to produce high areal capacity lithium sulfur battery

Masud Rana, Bin Luo, Mohammad Rejaul Kaiser, Ian Gentle and Ruth Knibbe

Journal of Energy Chemistry, 2020, 42, 195
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Synergistic effect of asphaltenes and octadecyl acrylate-maleic anhydride copolymers modified by aromatic pendants on the flow behavior of model waxy oils

Xiaoping Zhang, Fei Yang, Bo Yao, Chuanxian Li, Daiwei Liu and Guangyu Sun

Fuel, 2020, 260, 116381
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A 3D Graphene/WO3 nanowire composite with enhanced capture and polysulfides conversion catalysis for high-performance Li–S batteries

Lubin Ni, Suqin Duan, Hangyu Zhang, Jie Gu, Gangjin Zhao, Zengxiang Lv, Guang Yang, Zhiyuan Ma, Yi Liu, Yongsheng Fu, Zhen Wu, Ju Xie, Ming Chen and Guowang Diao

Carbon, 2021, 182, 335
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Modeling of substitutionally modified graphene structures to prevent the shuttle mechanism in lithium-sulfur batteries

Patricio Vélez, M. Laura Para, Guillermina L. Luque, Daniel Barraco and Ezequiel P.M. Leiva

Electrochimica Acta, 2019, 309, 402
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Single-Atom Catalysts as Promising Cathode Materials for Lithium–Sulfur Batteries

Eleftherios I. Andritsos, Constantina Lekakou and Qiong Cai

J. Phys. Chem. C, 2021, 125, 18108
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Graphene–Metal–Organic Framework Composite Sulfur Electrodes for Li–S Batteries with High Volumetric Capacity

Avery E. Baumann, Julia R. Downing, David A. Burns, Mark C. Hersam and V. Sara Thoi

ACS Appl. Mater. Interfaces, 2020, 12, 37173
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Effects of heteroatom doping on the performance of graphene in sodium-ion batteries: A density functional theory investigation

Kimal Chandula Wasalathilake, Godwin A. Ayoko and Cheng Yan

Carbon, 2018, 140, 276
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Emergence of phosphorene 2D materials for high-performance supercapacitor electrode applications: A brief review

Mani Durai, Yedluri Anil Kumar, Lalitha Gnanasekaran, Kwun Nam Hui, Jagadeesh Kumar Alagarasan, Shanmugapriya Dharani, Ezhakudiyan Ravindran and Kotturu V.V. Chandra Mouli

Journal of Power Sources, 2026, 666, 239167
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DFT Equilibrium Thermodynamics of Lithium Polysulfides Transformations in Sulfolane Solution

Mikhail Yur'evich Ovchinnikov, Elena Vladimirovna Kuzmina, Elena Vladimirovna Karaseva, Meng Zhao, Qiang Zhang, Bo‐Quan Li, Sergey Leonidovich Khursan and Vladimir Sergeevich Kolosnitsyn

Int J of Quantum Chemistry, 2025, 125
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Mechanically Robust Tapioca Starch Composite Binder with Improved Ionic Conductivity for Sustainable Lithium-Ion Batteries

Sashini N. S. Hapuarachchi, Kimal Chandula Wasalathilake, Jawahar Y. Nerkar, Esa Jaatinen, Anthony P. O’Mullane and Cheng Yan

ACS Sustainable Chem. Eng., 2020, 8, 9857
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A Step-by-Step Design Strategy to Realize High-Performance Lithium–Sulfur Batteries

Matthew J. Dent, Sean Grabe, Steven J. Hinder, Mateus G. Masteghin, James D. Whiting, John F. Watts and Constantina Lekakou

ACS Appl. Energy Mater., 2025, 8, 1492
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Ethanol-derived graphene by microwave plasma torch as efficient cathode for Li-S batteries with ultralong cycle life

Jesús M. Blázquez-Moreno, Francisco J. Morales-Calero, Antonio Cobos-Luque, Andrés M. Raya, Rocío Rincón, Almudena Benítez and Álvaro Caballero

Journal of Power Sources, 2025, 630, 236173
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Improvement of Lithium–Sulfur Battery Performance by Porous Carbon Selection and LiFSI/DME Electrolyte Optimization

Luna Yoshida, Yukiko Matsui, Minako Deguchi, Takashi Hakari, Masayoshi Watanabe and Masashi Ishikawa

ACS Appl. Mater. Interfaces, 2023, 15, 37467
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DFT Simulations Investigating the Trapping of Sulfides by 1T-LixMoS2 and 1T-LixMoS2/Graphene Hybrid Cathodes in Li-S Batteries

Shumaila Babar, Elaheh Hojaji, Qiong Cai and Constantina Lekakou

Batteries, 2024, 10, 124
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Interface-activated sulfur electrocatalysis within Ni3S2/Ni2B heterostructure enabling fast and durable lithium-sulfur batteries

Hongyang Li, Yuqi Wang, Zhanpeng Huang, Pengsen Qian, Jianjun Zhang, Yingrui Ding, Huimin Wang, Haibo Zeng and Gaoran Li

Journal of Energy Chemistry, 2025, 110, 186
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Oxygen self-doping pyrolyzed polyacrylic acid as sulfur host with physical/chemical adsorption dual function for lithium-sulfur batteries

Yan Wang, Huixin Chen, Fuda Yu, Shanyue Wei, Jinhui Song, Qianfeng He, Yiming Xie, Miaoliang Huang and Canzhong Lu

Chinese Chemical Letters, 2024, 35, 109001
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Anchoring lithium polysulfides with monolayer Zn-metallated porphyrin (ZnP): Toward high-performance Li–S batteries

Qiuyue Li, Wen Fu, Zhenkai Yang, Kai Guan, Zhenkun Zhou, Wenjun Wang, Kaixing Zhu and Peng Wang

Journal of Physics and Chemistry of Solids, 2026, 211, 113506
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Two-dimensional MOF-based materials for lithium–sulfur batteries: Polysulfide regulation, interfacial engineering, and practical challenges

Narges Nobakht, Seyyed Ahmad Etghani, Mohammad Hosseini and Seyed Hamed Aboutalebi

Journal of Energy Storage, 2026, 154, 121091
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Recent advances in the application of graphene in energy storage and conversion devices

Abdulazeez Tunbosun Lawal

Next Energy, 2026, 12, 100613
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Efficient polysulfide trapping enabled by a polymer adsorbent in lithium-sulfur batteries

Zongmin Hu, Hai Su, Shuibin Tu, Peixun Xiong, Mingren Cheng, Xinxin Zhao, Liang Wang, Yumei Zhu, Fang Li and Yunhua Xu

Electrochimica Acta, 2020, 336, 135693
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High Specific Capacity of Lithium–Sulfur Batteries with Carbon Black/Chitosan- and Carbon Black/Polyvinylidene Fluoride-Coated Separators

Isaac Paniagua-Vásquez, Claudia C. Zuluaga-Gómez, Sofía Chacón-Vargas, Allan León Calvo, Giovanni Sáenz-Arce, Ram S. Katiyar and José Javier Saavedra-Arias

Energies, 2022, 15, 2183
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Insight into the Anchoring Effect of Two-Dimensional TiX2 (X = S, Se, Te) Materials for Lithium-Sulfur Batteries: A DFT Study

Qiao Wu, Yuchao Chen, Xiaoqian Hao, Tianjiao Zhu, Yongan Cao and Wenju Wang

J. Electrochem. Soc., 2021, 168, 120516
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Improved Performance and Immobilizing Mechanism of N‐doping Carbon Aerogel with Net Channel via Long‐Chain Directing for Lithium–Sulfur Battery

Yizhen Shu, Xueliang Li, Jinjin Ye, Wei Gao, Sheng Cheng, Xingchi Zhang, Li Ma and Yunsheng Ding

Energy Tech, 2020, 8
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