Optimizing organic electrosynthesis through controlled voltage dosing and artificial intelligence

Abstract

Organic electrosynthesis can transform the chemical industry by introducing electricity-driven processes that are more energy efficient and that can be easily integrated with renewable energy sources. However, their deployment is severely hindered by the difficulties of controlling selectivity and achieving a large energy conversion efficiency at high current density due to the low solubility of organic reactants in practical electrolytes. This control can be improved by carefully balancing the mass transport processes and electrocatalytic reaction rates at the electrode diffusion layer through pulsed electrochemical methods. In this study, we explore these methods in the context of the electrosynthesis of adiponitrile (ADN), the largest organic electrochemical process in industry. Systematically exploring voltage pulses in the timescale between 5 and 150 ms led to a 20% increase in production of ADN and a 250% increase in relative selectivity with respect to the state-of-the-art constant voltage process. Moreover, combining this systematic experimental investigation with artificial intelligence (AI) tools allowed us to rapidly discover drastically improved electrosynthetic conditions, reaching improvements of 30 and 325% in ADN production rates and selectivity, respectively. This powerful AI-enhanced experimental approach represents a paradigm shift in the design of electrified chemical transformations, which can accelerate the deployment of more sustainable electrochemical manufacturing processes.

Framework for evaluating the performance limits of membraneless electrolyzers

“…For example, membraneless electrolyzers based on flowthrough electrodes offer an even richer design space that is characterized by more geometric parameters. As the number of design parameters increase and advances in additive manufacturing enable rapid prototyping of electrochemical reactors, 44,45 the automated discovery and exploration of new membraneless electrolyzer architectures with the help of artificial intelligence tools like machine learning 46,47 and genetic algorithms 48 also present new opportunities for advancing the performance limits of membraneless electrolyzers. Given the urgency of developing high performance, low-cost electrolysis technologies for a wide range of clean energy applications, the coordinated use of these emerging computational and experimental tools may play a critical role in accelerating the development of membraneless electrolyzer technologies to the point where they can make a meaningful impact in the near future.…”

New Redox Strategies in Organic Synthesis by Means of Electrochemistry and Photochemistry

“… 28 As an example, Modestino et al applied electrochemical pulsing techniques—which are often used to study reaction kinetics and mechanisms—to optimize the electrochemical transformation of acrylonitrile ( 7 - 1 ) to adiponitrile ( 7 - 5 ) ( Figure 7 ). 29 Currently, this largest organic electrochemical process in industry suffers from low selectivity at high current densities owing to the difficulty in balancing mass and electron transport. By applying a pulse sequence where the cathodic potential cycles between −3.5 and 0 V at millisecond-level frequencies, the composition of the electrode diffusion layer can be regulated to allow for periodic renewal of the substrate.…”

Bridging Lab and Industry with Flow Electrochemistry

“…This is a negligible figure when compared with the number of processes in the chemical manufacturing industry. Currently, there are over 100,000 chemicals available in the marketplace (Agam, 2012;Botte, 2014) with roughly 75% of them being organic compounds (European Chemical Industry Council, 2017;American Chemical Society, nd, 2020;Blanco et al, 2019). To better understand the reasons behind this gap, it is important to note that an industry exists to meet the needs of society while making a profit and sustain itself over a long period.…”