Related papers: Optimized tandem catalyst patterning for CO$_2$ re…
In recent years due to improvements in calculation methods and increased computer power, it has become possible to perform first-principles investigations for ``simple'' chemical reactions at surfaces. We have carried out such studies for…
Designing superconducting coils for a tokamak fusion device is a highly coupled, non-linear design problem. The coils have many disparate engineering requirements from structural to power electronics, as well strict limits placed on the…
The conversion of $\mathrm{CO_2}$ into useful products such as methanol is a key strategy for abating climate change and our dependence on fossil fuels. Developing new catalysts for this process is costly and time-consuming and can thus…
Electrochemical CO2 reduction (CO2R) offers a promising approach to decarbonize chemical manufacturing through production of carbon-neutral fuels. However, insufficient performance and instability of membrane electrode assembly (MEA)…
Electrochemical energy and substance conversion devices involve complex electrode processes, characterized by multiple charge transfer steps, competing pathways, and various intermediates. Such complexity makes it challenging to enhance…
The transition to sustainable green hydrogen production demands innovative electrocatalyst design strategies that can overcome current technological limitations. This study introduces a comprehensive data-driven approach to predicting and…
Copper is a highly promising catalyst for the electrochemical CO$_2$ reduction reaction (CO2RR) since it is the only pure metal that can form highly added-value products such as ethylene and ethanol. Since the CO2RR takes place in aqueous…
Photocatalytic CO2 reduction is limited by inefficient CO2 activation and poor solar spectrum utilization. Here, we discovered and revealed the vibration coupling mechanism among photons, phonons, and molecules, which remarkably enhances…
Single-atom catalysts are potentially ideal model systems to investigate structure-function relationships in catalysis, if the active sites can be uniquely determined. In this work, we study the interaction of C2H4 with a model…
The production of multicarbon (C2+) products through electrocatalytic CO2 reduction reaction (CO2RR) is crucial to addressing global environmental challenges and advancing sustainable energy solutions. However, efficiently producing these…
The field of single atom catalysis (SAC) has expanded greatly in recent years. While there has been much success developing new synthesis methods, a fundamental disconnect exists between most experiments and the theoretical computations…
The conversion of CO2 into high-value chemicals through a photoreduction reaction in water is a promising route to reduce the dependence on fossil fuels. Ag nanoparticles can drive this reaction via localized surface plasmon resonance, but…
Electrifying demand-responsive transport systems need to plan the charging infrastructure carefully, considering the trade-offs of charging efficiency and charging infrastructure costs. Earlier studies assume a fully electrified fleet and…
In accelerators, ion beams are often accelerated using electrostatic accelerating tubes. This paper reports on a method to improve the beam transport efficiency without adding new components to the beam transport system. High beam currents…
A Proton Exchange Membrane Fuel Cell (PEMFC) provides stable, emission-free, high-efficiency power. Water management and durability of PEMFCs are directly affected by transport phenomena at the cathode side. In the present study, transport…
Catalysis-driven synthetic molecular motors operate in a loose mechanochemical coupling regime, one in which a decomposition of a fuel molecule does not reliably produce a forward step. In that regime, stochastic backward steps can…
The electrocatalytic CO2 reduction reaction (CO2RR) is a complex multi-proton-electron transfer process that generates a vast network of reaction intermediates. Accurate prediction of free energy changes (G) of these intermediates and…
The bottom-up synthesis of carbon based nanomaterials directly on semiconductor surfaces allows to decouple their electronic and magnetic properties from the substrates. However, the lack of reactivity on these non-metallic surfaces hinders…
Electrocatalytic CO$_2$RR is an interfacial process, involving a minimum of three phases at the contact point of gaseous CO$_2$ with the electrodic surface and the liquid electrolyte. As a consequence, surface chemistry at composite…
Designing electrocatalysts for HER in alkaline conditions to overcome the sluggish kinetics associated with the additional water dissociation step is a recognized challenge in promoting the hydrogen economy. To this end, delicately tuning…