184 citations · 1.1k across the 24 of their papers we have counts for
25 papers
Identifying intercalation electrodes for electrochemical ion recovery and desalination
Sougat Purohit, Andreas Kuhlmann, Marten Huck +2
Water sources serve as a requirement for human consumption, industrial, and agricultural needs and a resource for valuable ions. Appropriate treatment of water that captures ions f…
Extending the Pnictide Chemical Space for Photovoltaics
Avaneesh Balasubramanian, Gopalakrishnan Sai Gautam
Developing novel and efficient materials that are beyond silicon for photovoltaic (PV) applications is required to meet the upcoming energy needs of our societies. To identify nove…
Phase stability and ionic transport in post-spinel CaVO cathode
Dereje Bekele Tekliye, Javeed Ahmad Dar, Gopalakrishnan Sai Gautam
Calcium-ion batteries (CBs) represent an alternative to lithium-ion technology but their advancement is limited by the lack of high-performance intercalation cathodes. Identified v…
Probing Structure and Ionic Transport in Molten Lithium Carbonate
Debsundar Dey, Abhirup Patra, Anand Narayanan Krishnamoorthy +1
LiCO (LC) is a cornerstone material for clean energy technologies, including high-temperature molten carbonate fuel cells, electrochemical carbon capture, and lithium-based…
Experimental and computational diffusion analysis in Ni-X binary and Ni-Al-X (X = Cr, Mo, Ta, W, Re) ternary systems
Ankur Srivastava, Suman Sadhu, Satyam Kumar +5
An extensive diffusion analysis is presented for binary Ni-X and ternary Ni-Al-X (X = Cr, Mo, Ta, W, Re) systems, which play a crucial role in microstructural evolution and phase s…
Multi-objective optimization and quantum hybridization of equivariant deep learning interatomic potentials
G. Laskaris, D. Morozov, D. Tarpanov +6
Allegro is a machine learning interatomic potential model designed to predict atomic properties in molecules using E(3) equivariant neural networks. When training this model, there…
Evaluation of Foundational Machine Learned Interatomic Potentials for Migration Barrier Predictions
Achinthya Krishna Bheemaguli, Penghao Xiao, Gopalakrishnan Sai Gautam
Fast, and accurate prediction of ionic migration barriers () is crucial for designing next-generation battery materials that combine high energy density with facile ion transp…
First-principles investigation of Sr-Ce-M-O perovskites for solar thermochemical water splitting
Sachin Kumar, Pritam Ghosh, Gopalakrishnan Sai Gautam
Using density functional theory based calculations, we systematically examine the utility of Sr-M-O and Sr-Ce-M-O perovskites for solar thermochemical water splitting, a promising…
Ab-initio investigation of transition metal dichalcogenides for the hydrogenation of carbon dioxide to methanol
Avaneesh Balasubramanian, Pawan Kumar Jha, Kaustubh Kaluskar +2
We computationally investigate the catalytic potential of MoSe, WS, and WSe nanoribbons and nanosheets for the partial hydrogenation of CO to methanol by comparing…
Thermodynamics of Sodium-Lead Alloys for Negative Electrodes from First-Principles
Damien K. J. Lee, Zeyu Deng, Gopalakrishnan Sai Gautam +1
Metals, such as tin, antimony, and lead (Pb) have garnered renewed attention for their potential use as alloyant-negative electrode materials in sodium (Na)-ion batteries (NIBs). D…
Exploration of oxyfluoride frameworks as Na-ion cathodes
Debolina Deb, Gopalakrishnan Sai Gautam
Na-ion batteries (NIBs) are increasingly looked at as a viable alternative to Li-ion batteries due to the abundance, low cost, and thermal stability of Na-based systems. To improve…
Fluoride Frameworks as Potential Calcium Battery Cathodes
Dereje Bekele Tekliye, Gopalakrishnan Sai Gautam
Calcium batteries (CBs) are potential next-generation energy storage devices, offering a promising alternative to lithium-ion batteries due to their theoretically high energy densi…
Accuracy of metaGGA functionals in describing transition metal fluorides
Dereje Bekele Tekliye, Gopalakrishnan Sai Gautam
Accurate predictions of material properties within the chemical space of transition metal fluorides (TMFs), using density functional theory (DFT) is important for advancing several…
Towards a comprehensive understanding of the low energy luminescence peak in 2D materials
Keerthana S Kumar, Ajit Kumar Dash, Hasna Sabreen H +6
An intense low-energy broad luminescence peak (L-peak) is usually observed in 2D transition metal dichalcogenides (TMDs) at low temperatures. L-peak has earlier been attributed to…
Kinetic Monte Carlo Simulations of Sodium Ion Transport in NaSICON Electrodes
Ziliang Wang, Tara P. Mishra, Weihang Xie +4
The development of high-performance sodium (Na) ion batteries requires improved electrode materials. The energy and power densities of Na superionic conductor (NaSICON) electrode m…
The Resistive Nature of Decomposing Interfaces of Solid Electrolytes with Alkali Metal Electrodes
Juefan Wang, Abhishek A. Panchal, Gopalakrishnan Sai Gautam +1
A crucial ingredient in lithium (Li) and sodium (Na)-ion batteries (LIBs and NIBs) is the electrolytes. The use of Li-metal (Na-metal) as anode in liquid electrolyte LIBs (NIBs) is…
Phase Stability and Sodium-Vacancy Orderings in a NaSICON Electrode
Ziliang Wang, Sunkyu Park, Zeyu Deng +7
We elucidate the thermodynamics of sodium (Na) intercalation into the sodium super-ionic conductor (NaSICON)-type electrode, NaV(PO), for promising Na-ion batteries…
Particle Morphology and Lithium Segregation to Surfaces of the LiLaZrO Solid Electrolyte
Pieremanuele Canepa, James A. Dawson, Gopalakrishnan Sai Gautam +3
Solid electrolytes for solid-state Li-ion batteries are stimulating considerable interest for next-generation energy storage applications. The LiLaZrO garnet-typ…
Role of point defects in spinel Mg chalcogenide conductors
Pieremanuele Canepa, Gopalakrishnan Sai Gautam, Danny Broberg +2
Close-packed chalcogenide spinels, such as MgScSe, MgInS and MgScS, show potential as solid electrolytes in Mg batteries, but are affected by non-negligible…
Influence of inversion on Mg mobility and electrochemistry in spinels
Gopalakrishnan Sai Gautam, Pieremanuele Canepa, Alexander Urban +2
Magnesium oxide and sulfide spinels have recently attracted interest as cathode and electrolyte materials for energy-dense Mg batteries, but their observed electrochemical performa…
Impact of Intermediate Sites on Bulk Diffusion Barriers: Mg Intercalation in MgMoO
Gopalakrishnan Sai Gautam, Xiaoqi Sun, Victor Duffort +2
The ongoing search for high voltage positive electrode materials for Mg batteries has been primarily hampered by poor Mg mobility in bulk oxide frameworks. Motivated by the presenc…
Elucidating the Structure of the Magnesium Aluminum Chloride Complex electrolyte for Magnesium-ion batteries
Pieremanuele Canepa, Saivenkataraman Jayaraman, Lei Cheng +6
We present a rigorous analysis of the Magnesium Aluminum Chloro Complex (MACC) in tetrahydrofuran (THF), one of the few electrolytes that can reversibly plate and strip Mg. We use…
First-principles evaluation of Multi-valent cation insertion into Orthorhombic VO
Gopalakrishnan Sai Gautam, Pieremanuele Canepa, Rahul Malik +3
A systematic first principles evaluation of the insertion behavior of multi-valent cations in orthorhombic VO is performed. Layer spacing, voltage, phase stability, and ion…
The intercalation phase diagram of Mg in VO from first principles
Gopalakrishnan Sai Gautam, Pieremanuele Canepa, Aziz Abdellahi +3
We have investigated Mg intercalation into orthorhombic VO, one of only three cathodes known to reversibly intercalate Mg ions. By calculating the ground state MgVO…