Assessing the Accuracy of Density Functional Approximations for Predicting Hydrolysis Reaction Kinetics.

Hydrolysis reactions are ubiquitous in biological, environmental, and industrial chemistry. Density functional theory (DFT) is commonly employed to study the kinetics and reaction mechanisms of hydrolysis processes. Here, we present a new data set, Barrier Heights for HydrOlysis - 36 (BH2O-36), to enable the design of density functional approximations (DFAs) and the rational selection of DFAs for applications in aqueous chemistry.

Screening of bimetallic electrocatalysts for water purification with machine learning.

Electrocatalysis provides a potential solution to NO pollution in wastewater by converting it to innocuous N gas. However, materials with excellent catalytic activity are typically limited to expensive precious metals, hindering their commercial viability. In response to this challenge, we have conducted the most extensive computational search to date for electrocatalysts that can facilitate NO reduction reaction, starting with 59 390 candidate bimetallic alloys from the Materials Project and Automatic-Flow databases.

Quantum chemical calculations of lithium-ion battery electrolyte and interphase species.

Lithium-ion batteries (LIBs) represent the state of the art in high-density energy storage. To further advance LIB technology, a fundamental understanding of the underlying chemical processes is required. In particular, the decomposition of electrolyte species and associated formation of the solid electrolyte interphase (SEI) is critical for LIB performance.

A database to enable discovery and design of piezoelectric materials.

Piezoelectric materials are used in numerous applications requiring a coupling between electrical fields and mechanical strain. Despite the technological importance of this class of materials, for only a small fraction of all inorganic compounds which display compatible crystallographic symmetry, has piezoelectricity been characterized experimentally or computationally. In this work we employ first-principles calculations based on density functional perturbation theory to compute the piezoelectric tensors for nearly a thousand compounds, thereby increasing the available data for this property by more than an order of magnitude.