Related papers: Optimized tandem catalyst patterning for CO$_2$ re…
This paper introduces a framework to systematically optimize the control and design of an electric vehicle transmission, connecting powertrain sizing studies to detailed gearbox design methods. To this end, we first create analytical models…
Developing efficient electrocatalysts for CO$_2$ reduction into value-added products is crucial for the green economy. Inspired by the recent synthesis of Biphenylene (BPH), we have systematically investigated pristine, defective, and…
We present a first-principles based multiscale modeling approach to heterogeneous catalysis that integrates first-principles kinetic Monte Carlo simulations of the surface reaction chemistry into a fluid dynamical treatment of the…
Wide proliferation of low temperature hydrogen fuel cell systems, a key part of the hydrogen economy, is hindered by degradation of the platinum cathode catalyst. Here, we provide a device level assessment of the molecular scale catalyst…
Discovering heterogeneous catalysts tailored for specific reaction intermediates remains a fundamental bottleneck in materials science. While traditional trial-and-error methods and recent generative models have shown promise, they struggle…
Electrocatalytic hydrogen evolution reaction (HER) in alkaline media is a promising electrochemical energy conversion strategy. Ruthenium (Ru) is an efficient catalyst with a desirable cost for HER, however, the sluggish H2O dissociation…
The transition to electric transportation demands efficient and cost-effective powertrains. Optimizing energy use is crucial for extending range and reducing expenses. However, comparing inverter and motor efficiency based on inverter…
Higher loading of active electrode materials is desired in batteries, especially those based on conversion reactions, for enhanced energy density and cost efficiency. However, increasing active material loading in electrodes can cause…
Membrane-electrode-assembly (MEA) cells with copper (Cu) cathodes show strong potential for electrochemical CO2 reduction to ethylene (C2H4), but achieving high C2H4 selectivity remains a challenge due to competing hydrogen evolution. This…
Catalysis, particularly heterogeneous catalysis, is crucial in the chemical industry and energy storage. Approximately 80% of all chemical products produced by heterogeneous catalysis are produced by solid catalysts, which are essential for…
Single-atom metal alloy catalysts (SAACs) have recently become a very active new frontier in catalysis research. The simultaneous optimization of both facile dissociation of reactants and a balanced strength of intermediates' binding make…
The rational design of hydrogen evolution reaction (HER) electrocatalysts which are competitive with platinum is an outstanding challenge to make power-to-gas technologies economically viable. Here, we introduce the delafossites PdCrO$_2$,…
Single atom catalysts (SACs) based on 2D materials are identified to be efficient in many catalytic reaction. In this work, the catalytic performance of Pd/Pt embedded planar carbon nitride (CN) for CO oxidation, has been investigated via…
The proton exchange membrane fuel cell (PEMFC) output relies on the transport behavior within the cathode gas channels. Current designs remain inadequate as they often rely on heuristic modifications of existing layouts or designer…
Tillage operations account for a large share of on-farm diesel consumption, yet the fuel efficiency of the combined tractor-implement system is not optimised in current practice. Modern continuously variable transmission (CVT) tractors…
The production of concrete generates roughly 8% of anthropogenic CO2 globally, largely because of the massive quantities that are manufactured. New design methods must be developed and deployed to improve the material efficiency of…
Chemical and biomass processing systems release volatile matter compounds into the environment daily. Catalytic reforming can convert these compounds into valuable fuels, but developing stable and efficient catalysts is challenging. Machine…
Bimetallic nanoparticles serve as a vital class of catalysts with tunable properties suitable for diverse catalytic reactions, yet a comprehensive understanding of their structural evolution under operational conditions as well as their…
We investigate transport effects in in situ studies of defined model catalysts using a multi-scale modeling approach integrating first-principles kinetic Monte Carlo simulations into a fluid dynamical treatment. We specifically address two…
The photochemical CO2 reduction reaction represents a zero-carbon pathway for converting CO2 into value-added chemicals, yet its industrial implementation has been constrained by low selectivity and product diversity. Dirac nodal arc…