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cond-mat.mtrl-sci2019
Engineering Three-Dimensional (3D) Out-of-Plane Graphene Edge Sites for Highly-Selective Two-Electron Oxygen Reduction Electrocatalysis
Daniel San Roman, Dilip Krishnamurthy, Raghav Garg +4
Selective two-electron oxygen reduction reaction (ORR) offers a promising route for hydrogen peroxide synthesis, and defective sp2 carbon-based materials are attractive, low-cost e…
cond-mat.mtrl-sci2018
Quantifying Confidence in DFT Predicted Surface Pourbaix Diagrams and Associated Reaction Pathways for Chlorine Evolution
Vaidish Sumaria, Dilip Krishnamurthy, Venkatasubramanian Viswanathan
Density functional theory calculations can be used to identify dominant reaction mechanisms. However, the dominant reaction mechanism is sensitive to choice of the exchange correla…