Storion lab

Computational Materials Science 154 (2018) 449–458

Inorg. Chem. 2021, 60, 5497−5506

Computational design of solid/solid and solid/liquid interfaces for metal-ion batteries

Electrochemical CO2 conversion to fuels and chemical feedstock is an attractive route to reduce carbon dioxide emissions to prevent catastrophic climate changes. We are focused on the design of non-precious metal-based electrocatalysts for CO2 conversion to synthesis gas, formate and alcohols and mechanistic studies of the electrochemical CO2 reduction pathways. We use electrodeposition to create high surface area bimetallic electrocatalysts based on Cu, Sn, Zn to convert greenhouse gas into valuable products.

Green hydrogen, produced by electrolysis of aqueous solutions using renewable/sustainable energy sources, is a very much desired energy carrier, which could reduce our dependence on fossil fuels and decarbonize the industry. To date, 96% of hydrogen gas is still obtained from steam reforming and coal gasification, which leads to greenhouse gases emissions. Hydrogen produced by either acidic or alkaline electrolysis is still too expensive. The minimal voltage to break water molecules into hydrogen and oxygen is 1.23 V, while reaching industrially relevant current densities requires much higher voltages (more than 1.7 V). The cost of electricity thus plays a decisive role in the electrochemical hydrogen production. There is much more to be done to increase the chances for success of hydrogen-based economy. New electrocatalysts based on cheap and earth-abundant elements should be developed (currently most active electrocatalysts are based on Pt and Ir metals). Electrolyzer design must be improved to provide the necessary durability and cost-effectiveness. Using pure deionized water for electrolysis is a problem by itself, as it invokes the necessity of a pre-purification step. In our group, we focus on the following strategies to design efficient (photo)electrolyzers.

Li-ion batteries degrade quickly at subzero temperatures. To understand the origin of the battery performance deterioration we conduct multifaceted studies of all the factors, which are responsible for the changes in battery kinetics in the extended temperature range: changes in the activation barriers for ion intercalation, changes in the properties of the electrolytes and evolution of the electrode/electrolyte interphases. The ultimate goal is to design temperature-tolerant and safe battery chemistries, which deliver energy in the extended temperature interval (-100 - +100 °C). We focus on both non-aqueous Li-ion and Na-ion chemistries and aqueous rechargeable batteries (proton insertion batteries). Our current projects are: 1. Design of novel low-temperature electrolytes for Li-ion and Na-ion batteries to enable efficient operation in the extended temperature range. 2. Elucidating ion intercalation mechanisms using advanced electrochemistry and spectroscopy to derive information on the relevent rate-limiting steps. 3. Design of aqueous rechargeable proton-based batteries for ultra-high rate charge storage in the extended temperature range.