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Quantifying Confidence in DFT Predicted Surface Pourbaix Diagrams of Transition Metal Electrode-Electrolyte Interfaces
Olga Vinogradova, Dilip Krishnamurthy, Vikram Pande +1
Density Functional Theory (DFT) calculations have been widely used to predict the activity of catalysts based on the free energies of reaction intermediates. The incorporation of t…
Maximal predictability approach for identifying the right descriptors for electrocatalytic reactions
Dilip Krishnamurthy, Vaidish Sumaria, Venkatasubramanian Viswanathan
Density Functional Theory (DFT) calculations are being routinely used to identify new material candidates that approach activity near fundamental limits imposed by thermodynamics o…
Role of anisotropy in determining stability of electrodeposition at solid-solid interfaces
Zeeshan Ahmad, Venkatasubramanian Viswanathan
We investigate the stability of electrodeposition at solid-solid interfaces for materials exhibiting an anisotropic mechanical response. The stability of electrodeposition or resis…
Surface Restructuring of Nickel Sulfide Generates Optimally-Coordinated Active Sites for ORR Catalysis
Bing Yan, Dilip Krishnamurthy, Christopher H. Hendon +3
First-row transition metal oxides and chalcogenides have been found to rival the performance of precious metal-based catalysts for the interconversion of water and O. The high…
Quantifying Confidence in Density Functional Theory Predicted Magnetic Ground States
Gregory Houchins, Venkatasubramanian Viswanathan
The success of descriptor-based material design relies on eliminating bad candidates and keeping good candidates for further investigation. While DFT has been widely successfully f…
Effect of Dynamic Surface Polarization on the Oxidative Stability of Solvents in Nonaqueous Li-O Batteries
Abhishek Khetan, Heinz Pitsch, Venkatasubramanian Viswanathan
Polarization-induced renormalization of the frontier energy levels of interacting molecules and surfaces can cause significant shifts in the excitation and transport behavior of el…
The role of disorder in NaO and its implications for Na-O batteries
Oleg Sapunkov, Vikram Pande, Abhishek Khetan +1
We present a DFT study utilizing the Hubbard U correction to probe structural and magnetic disorder in , primary discharge product of Na-O batteries. We show…
Stability of Electrodeposition at Solid-Solid Interfaces and Implications for Metal Anodes
Zeeshan Ahmad, Venkatasubramanian Viswanathan
We generalize the conditions for stable electrodeposition at isotropic solid-solid interfaces using a kinetic model which incorporates the effects of stresses and surface tension a…