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1. 1 IN SILICO DEVELOPMENT OF NEXT GEN BATTERY MATERIALS 1 1 st Doctoral Committee Meeting Presentation by Mr. R Sathees kumar, Reg. No: RA2433003011030, Department Of Chemistry, SRMIST, Kattankulathur. Under the guidance of Dr. V. Kumaran , Research Associate Professor, Department of Chemistry, SRMIST, Kattankulathur. Co Guide Prof. V Subramanian , Visiting Professor, School Of Basic Sciences, SRMIST, Kattankulathur.

2. 2 Introduction of 2D materials Properties of 2D materials Applications of 2D materials in energy storage systems Computational methodology Course work Acknowledgement 2 SCHEMATICS

3. 3 SCHEMATICS

4. Peierls /Landau (1937) 2D materials does not exist Wallace (1947) Calculated the band structure of single-layer graphite > 1000 ( In 2022) Hahns / Peter (1962) Introduced the term ‘Graphene’ Exfoliation and characterization of stable “Graphene” Geim / Novesolov (2004) Failed attempt to exfoliate a single sheet from graphite Bordie (1859) H I S T O R Y 3

5. 5 Graphene was the first ‘modern’ 2D material to be isolated in 2004, in Columbia. Discovered by Andre Geim and Konstantin Novoselov. They took a hunk of graphite and used scotoch tape to peel off layer after layer. Using this method to we can separate the mono layer from graphite. INNOVATION OF 2-D MATERIAL 9

6. In recent years, 2D material have emerged as a revolutionary class of materials with unique properties They have promising applications across various fields of science and technology. The field of 2D materials continues to evolve rapidly due to ongoing research efforts in advancements in synthetic protocols, experimental techniques, characterization methods, and theoretical advancements. They are being explored for use in flexible electronics, ultra-thin coatings, sensors, catalysis, and quantum computing. The ability to manipulate these materials at the atomic level opens up exciting possibilities for future technological innovations. INTRODUCTION TO 2D MATERIALS 4

7. FOR ITS UNIQUE PROPERTY QUANTUM EFFECT ELECTRONIC PRPERTIES HIGH SURFACE AREA CHEMICAL PROPERTY WHY 2D MATERIALS?

8. Carbon C Hybridization sp 3 sp 2 sp Part 1 8 8

9. 9 10 Graphene CaTiO3 MnO2

10. 10 7

11. Ions are transported from anode to cathode through the electrolyte Release of electrons to perform electrical work in an electrical circuit DISCHARGING PROCESS : CHARGING PROCESS : I ons are transported from cathode to anode through the electrolyte The electrical energy used to charge a battery is converted back to chemical energy and stored inside the battery WORKING PROCESS OF SECONDARY BATTERY 15

12. 12 2D Material Based Li/Na/K ion Battery 2.WS 2 Graphene Based Materials TMDS Based Materials Mxene Based Materials 1. Mn 3 O 3 Doped -Graphene 1.MoS 2 5.Ti2C 4.Mo 2 Ti 2 C 3 3.Ti 3 C 2 2.Mo 2 TiC 2 1.Mo 2 C 5.MoS 2 /rGo 4.NiSe/rGo 3.VS 2 2.Iron Phosphide- rGO 3. Fe 2 O 3 /g-C 3 N 4 - Graphene 5. Ni/Ni3S2 Doped GO 4.N-Doped Modified Graphene

13. 13 S.No 2D - Material First Cycle Charge/Discharge Capacity Rate performance Cycling performance Ref. 1. Thermally Exfoliated Graphene at 1050˚C 1264/2035 mAhg -1 1264 mAhg -1 at 100 mAg -1 67% once 40 cycle 2. N-Doped Graphene 0.05/0.255 mAhcm -2 0.03 mAhcm -2 at 100 mAhcm -2 66% once 50 cycle 3. Thermally Exfoliated Graphene at 105˚C 672/1233 mAhg -1 672 mAhg -1 at 0.02 mAcm -2 74% over 30 cycle 4. Holey Graphene 889/2207 mAhg -1 486 mAhg -1 at 1C 93% over 30 cycles 5. S - Doped Graphene 1400/2520 mAhg -1 280 mAhg -1 at 20 Ag -1 Increasing over 500 cycles 6. N - Doped Graphene 1043/2128 mAhg -1 200 mAhg -1 at 20 Ag -1 42% over 30 cycles 7. B – Doped Graphene 1549/2786 mAhg -1 250 mAhg -1 at 20 Ag -1 47% over 30 cycles Performance Of Graphene as Well as Doped Graphene Aimed At Li-ion Battery Anodes

14. 14 Type of Battery Included 2D Material First Cycle Charge/Discharge Capacity Rate Performance Cycling performance Ref. Na - ion N – Doped Graphene Sheet 371.5/ 1186.6 mAhg -1 155.8 mAhg -1 at 500mAg -1 58% after 600 cycles Na - ion Solvothermal derived S-Doped Graphene 500/900 mAhg -1 217 mAhg -1 at 3200 mAg -1 100% after 900 cycles Na - ion Sb/Multilayered Graphene 405 mAhg -1 100 mAg -1 60% after 200 cycles K – ion WS 2 60mAhg -1 500 mAg -1 ~ 90% after 600 cycles Na – ion Sn 2 Quantum dots uniformly dispersed on S-doped Graphene 795/1141.6 mAhg -1 236 mAhg -1 at 27 Ag -1 92% after 50 cycles Na – ion SnS 2 NC/EDA-RGO nanosheets ~795/1141.6 mAhg -1 480 mAhg -1 at 1000 mAg -1 85% after 1000 cycles

15. 15 Computational methods Screening of novel Battery material for effective intercalation H Al V Na Li Cr Mn C Mg W Rb B N

16. 16 Lithium – ion batteries (Li-Ion) are widely used in many applications due to their favourable characteristics. These advantages depends on the specific electrode materials used in their. Cathode Materials 1.Lithium Cobalt Oxide (LiCoO 2 ) a) It gives High capacity and energy density. b) Stable Performance over a wide range of temperatures 2.Lithium Iron Phosphate (LiPePO 4 ) a) It’s gives excellent performance in thermal stability and safety. b) It offers a longer lifespan and better cycle stability. 3.Lithium Nickel Manganese Cobalt Oxide (NMC) a) It reduces the overall cost compared to pure cobalt-based materials while still maintaining good performance. Advantages in Lithium- ion battery

17. 17 Anode Materials 1.) Graphite a) Graphite is the most commonly used anode material due to its mature technology, high energy density and higher stability. b) It provides good electrical conductivity and relatively long cycle life. 2.) Silicon-Based Materials a) Despite challenges like silicon’s expansion and contraction during charging cycles, ongoing research is aimed at overcoming these issue to unlock greater energy density. 3.) Lithium Titanate ( Li 4 Ti 5 O 12 ) a) Lithium Titanate anode enables very fast charging and discharging rates.

18. 18 Disadvantages of Lithium – ion battery 1. Lithium Cobalt Oxide (LicoO 2 ) a) Co is very expensive and less abundant b) It can be less stable at high temperatures, it’s leading to potential safety risks. 2. Lithium Iron Phosphate (LIFePO 4 ) a) Provides less energy per unit weight compared to other cathode materials like LiCoO 2 b) Poor electrical conductivity compared to other materials, which can impact battery performance unless modified. 3. Lithium Manganese Oxide (LiMn 2 O 4 ) a) Tends to have faster capacity degradation over cycles. b) Can suffer from issues related to thermal stability and safety under certain conditions. 4. Nickel Manganese Cobalt (NMC) a) Higher cost due to the use of nickel and cobalt. b) Manufacturing process is complex, which can affect scalability and cost efficiency. Cathode Materials

19. 19 By Anode Materials Graphite Anodes a) Limited Capacity – It can store 372 mAh/g only, which is less than some other anode materials b) If the battery is overcharged, it can be lead to dendrite formation and potential thermal runaway. 2. Silicon Anodes a) Expansion Issues – Expand significantly during charge cycles, which can lead to mechanical stress and degradation of the battery over time. b) Cycle Life- Due to the expansion and contraction, silicon anodes often suffer from reduced cycle life. 3. Lithium Titanate (LTO) Anodes a) It have lower energy density compared to graphite and silicon, It means they offer less energy storage for the same weight. b) They are used in specific applications like fast – charging batteries and high power scenarios. 4. Sodium –ion a) Sodium -ion anodes typically offer lower energy densities compared to lithium-ion options.

20. Graphite Anodes Slicon -Based Anodes Lithium Titanate (Li4Ti5O12) Tin Based Anodes Alloy Anodes ( Sn, Si, or Ge) Hard Carbon Anodes LiCoO 2 performance With D ifferent K ind of Anode Matrials Good cycle stability with moderate capacity fading over many charge-discharge It Can lead to a higher overall energy density when paired with LiCoO 2 Very high cycle life and excellent thermal stability. T in-based anodes generally have shorter cycle lives. Energy Density is Potentially high, but practical deployment is still under development Potentially high, but practical deployment is still under development

21. 21 To Design the Novel Battery Material by using 2D – Materials OBJECTIVE Learning the Fundamentals from the selected course work

22. 22 COMPUTATIONAL METHODOLOGY

23. Course Code Course Title/ Mode of Study Credits Core Course / Elective / Special Course 20GNS502J Research Methodology (Regular study) 4 Common Course RPE17001 Research Publishing and Ethics (Regular study) 2 Skill Enhancement Course PCY21302T Quantum Chemistry and Molecular Spectroscopy (Regular study) 4 Core Course PH849 Computational Materials Science (Regular study) 3 Core course COURSE WORK 20

24. 24 I thank my guide Dr. V. Kumaran Research Associate Prof, SRM-IST for his constant support and guidance. I thank to Prof. V. Subramanian I express my gratitude to DC members DR. Adithya N. Panda and DR. K.R.S. Chandrakumar. I thank   Prof. M. Arthanareeswari,  HOD Chemistry, SRM-IST  for their moral support.  I thank to Dr. M. Prakash Research Associate Prof, SRM-IST I thank Prof. B. Neppolian, Dean (Research), SRM-IST. Finally, I thank my Seniors and Team members. 21 ACKNOWLDGEMENT

25. 25 THANK YOU 22

26. 26 The speed at which the battery is charged. Fast charging can lead to higher stress and reduced cycle life. The rate at which energy is drawn from the battery. High discharge rates can accelerate degradation. c) Graphite anodes can sometimes lead to slower charging times compared to some newer materials. c) silicon-based anodes are typically mote expensive to produce and process than graphite.

27. 27 Gathering knowledge about existing material and observing ` Understanding the obstacle from overcome designing the efficient materials which overcome the observed obstacles To Design the Novel Battery Material by using 2D – Materials 17