147 citations · 364 across the 8 of their papers we have counts for
10 papers · 1 filter
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…
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…