Related papers: Optimized tandem catalyst patterning for CO$_2$ re…
Hydrogen has emerged as a promising energy source, holding the key to achieve low-carbon and sustainable mobility. However, its applications are still limited by modest conversion efficiency in the electrocatalytic oxygen reduction reaction…
We develop a semi-analytical model for transport in structured catalytic microreactors, where both reactant and product are compressible fluids. Making use of the lubrication and Fick-Jacobs approximations, we reduce the three-dimensional…
Chemical activation of the intrinsically inert basal planes of transition metal dichalcogenides (TMDs) is crucial for developing high-efficiency electrocatalysts for energy technology applications. Here we report the discovery of an…
The CO_{2} electro-reduction reaction (CORR) is a promising avenue to convert greenhouse gases into high-value fuels and chemicals, in addition to being an attractive method for storing intermittent renewable energy. Although…
The tetraaza [Co$^\text{II}$N$_4$H]$^{2+}$ complex (\textbf{1}) is remarkable for its ability to selectively reduce CO$_2$ to CO with 45\% Faradaic efficiency and a CO to H$_2$ ratio of 3:2. We employ density functional theory (DFT) to…
Predictive-quality computational modeling of heterogeneously catalyzed reactions has emerged as an important tool for the analysis and assessment of activity and activity trends. In contrast, more subtle selectivities and selectivity trends…
Tungsten exhibits exceptional temperature and radiation resistance, making it well-suited for applications in extreme environments such as nuclear fusion reactors. Additive manufacturing offers geometrical design freedom and rapid…
Although significant insights have been obtained into chemical and physical properties that govern to the performance of catalysts in traditional thermal processes, the work on electro-, photo-, or plasma-catalytic approaches has been…
Heterogeneous catalysts are the most important catalysts in industrial reactions. Nanocatalysts, with size ranging from hundreds of nanometers to the atomic scale, possess activities that are closely connected to their structural…
Presented in this paper is a derivation of a 2D catalytic reaction-based model to solve combinatorial optimization problems (COPs). The simulated catalytic reactions, a computational metaphor, occurs in an artificial chemical reactor that…
Uniform flow distribution across parallel channels directly impacts the performance and efficiency of many fluid and energy systems. However, designing efficient flow manifolds that ensure uniform flow distribution remains a challenge. This…
The catalytic reduction of $\mathrm{CO_{2}/CO}$ is an appealing approach for reducing greenhouse gas concentrations while also producing renewable energy. We used two-dimensional transitional metal carbides known as Mxenes as the most…
The catalytic CO2 photoreduction to CO is significantly hindered by the pervasive kinetic bottleneck of *CO-desorption and inefficient charge separation. Surpassing the conventional single photocatalytic strategy, herein, a multi-synergetic…
A nanostructured thermoelectric device is designed by connecting a double-barrier resonant tunneling heterostructure to two electron reservoirs. Based on Landauers equation and Fermi-Dirac statistics, the exact solution of the heat flow is…
Planning is a critical component of end-to-end autonomous driving. However, prevailing imitation learning methods often suffer from mode collapse, failing to produce diverse trajectory hypotheses. Meanwhile, existing generative approaches…
Development of cost-effective hydrogen evolution reaction (HER) catalysts with outstanding catalytic activity, replacing cost-prohibitive noble metal-based catalysts, is critical for practical green hydrogen production. A popular strategy…
Chemical looping methane partial oxidation provides an energy and cost effective route for methane utilization. However, there is considerable CO2 co-production in state-of-the-art chemical looping systems, rendering a decreased…
Novel photoelectrocatalysts that use sunlight to power the CO$_2$ reduction reaction will be crucial for carbon-neutral power and energy-efficient industrial processes. Scalable photoelectrocatalysts must satisfy a stringent set of…
Electrochemical water splitting technology for producing "green hydrogen" is important for the global mission of carbon neutrality. Electrocatalysts with decent performance at high current densities play a central role in the industrial…
Elucidating the catalytic descriptor that accurately characterizes the structure-activity relationships of typical catalysts for various important heterogeneous catalytic reactions is pivotal for designing high-efficient catalytic systems.…