Techno-economic assessment of different small-scale electrochemical NH production plants.

Electrochemical ammonia synthesis the nitrogen reduction reaction (NRR) has been poised as one of the promising technologies for the sustainable production of green ammonia. In this work, we developed extensive process models of fully integrated electrochemical NH production plants at small scale (91 tonnes per day), including their techno-economic assessments, for (Li-)mediated, direct and indirect NRR pathways at ambient and elevated temperatures, which were compared with electrified and steam-methane reforming (SMR) Haber-Bosch processes. The levelized cost of ammonia (LCOA) of aqueous NRR at ambient conditions only becomes comparable with SMR Haber-Bosch at very optimistic electrolyzer performance parameters (FE > 80% at ≥ 0.

Thermophysical Properties and Phase Behavior of CO with Impurities: Insight from Molecular Simulations.

Experimentally determining thermophysical properties for various compositions commonly found in CO transportation systems is extremely challenging. To overcome this challenge, we performed Monte Carlo (MC) and Molecular Dynamics (MD) simulations of CO rich mixtures to compute thermophysical properties such as densities, thermal expansion coefficients, isothermal compressibilities, heat capacities, Joule-Thomson coefficients, speed of sound, and viscosities at temperatures of (235-313) K and pressures of (20-200) bar. We computed thermophysical properties of pure CO and CO rich mixtures with N, Ar, H, and CH as impurities of (1-10) mol % and showed good agreement with available Equations of State (EoS).

A Quantitative Analysis of Electrochemical CO Reduction on Copper in Organic Amide and Nitrile-Based Electrolytes.

Aqueous electrolytes used in CO electroreduction typically have a CO solubility of around 34 mM under ambient conditions, contributing to mass transfer limitations in the system. Non-aqueous electrolytes exhibit higher CO solubility (by 5-8-fold) and also provide possibilities to suppress the undesired hydrogen evolution reaction (HER). On the other hand, a proton donor is needed to produce many of the products commonly obtained with aqueous electrolytes.

Isobaric Vapor-Liquid Equilibrium Data for Tetrahydrofuran + Acetic Acid and Tetrahydrofuran + Trichloroethylene Mixtures.

Vapor-liquid equilibrium (VLE) data for the binary systems tetrahydrofuran (THF) + acetic acid (AA) and THF + trichloroethylene (TCE) were measured under isobaric conditions using an ebulliometer. The boiling temperatures for the systems (THF + AA/THF + TCE) are reported for 13/15 compositions and five/six different pressures ranging from 50.2/60.

Solubility of CO in Aqueous Formic Acid Solutions and the Effect of NaCl Addition: A Molecular Simulation Study.

There is a growing interest in the development of routes to produce formic acid from CO, such as the electrochemical reduction of CO to formic acid. The solubility of CO in the electrolyte influences the production rate of formic acid. Here, the dependence of the CO solubility in aqueous HCOOH solutions with electrolytes on the composition and the NaCl concentration was studied by Continuous Fractional Component Monte Carlo simulations at 298.