Related papers: A Predictive Model for Catalytic Methane Pyrolysis
The understanding of methane emission and methane absorption plays a central role both in the atmosphere and on the surface of the Earth. Several important ecological processes, e.g., ebullition of methane and its natural microergodicity…
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…
The dissociative adsorption of methane on variously oxidized Pd, Pt and Pd-Pt surfaces is investigated using density-functional theory, as a step towards understanding the combustion of methane on these materials. For Pd-Pt alloys, models…
Methane is thought to have been an important greenhouse gas during the Archean, although its potential warming has been found to be limited at high concentrations due to its high shortwave absorption. We use the Met Office Unified Model, a…
Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…
Machine learning models have recently emerged to predict whether hypothetical solid-state materials can be synthesized. These models aim to circumvent direct first-principles modeling of solid-state phase transformations, instead learning…
As a core technology for green chemical synthesis and electrochemical energy storage, electrocatalysis is central to decarbonization strategies aimed at combating climate change. In this context, computational and machine learning driven…
Methane autothermal reforming has been studied using comprehensive, detailed microkinetic mechanisms, and a hierarchically reduced rate expression has been derived without apriori assumptions. The microkinetic mechanism is adapted from…
Computational screening for new and improved catalyst materials relies on accurate and low-cost predictions of key parameters such as adsorption energies. Here, we use recently developed compressed sensing methods to identify descriptors…
Computational screening in heterogeneous catalysis relies increasingly on machine learning models for predicting key input parameters due to the high cost of computing these directly using first-principles methods. This becomes especially…
A method for computing minimum ignition energies for gaseous fuel mixtures with detailed and reduced chemistry, by numerical integration of time-dependent conservation equations in a spherically symmetrical configuration, is presented and…
Methane (CH4) formation from photocatalytic carbon dioxide (CO2) conversion in water is currently of interest because methane is a fuel, and it can also be transformed into other useful hydrocarbons. However, achieving high selectivity to…
Dry reforming of methane (DRM) over platinum catalysts offers a promising route for CO2 utilization and syngas (H2/CO) production, a versatile feedstock for synthetic fuels. This study employs automated chemical kinetic model generation to…
Complete catalytic oxidation of methane is an effective strategy for greenhouse gas mitigation and clean energy conversion; yet, ensuring both high catalytic activity and stability with palladium-based catalysts remains a challenge. In the…
Developing new metal hydrides is a critical step toward efficient hydrogen storage in carbon-neutral energy systems. However, existing materials databases, such as the Materials Project, contain a limited number of well-characterized…
There currently exist no quantitative methods to determine the appropriate conditions for solid-state synthesis. This not only hinders the experimental realization of novel materials but also complicates the interpretation and understanding…
Methane (CH4) and nitrous oxide (N2O) are potent greenhouse gases that represent substantial chemical energy. Conversion of these abundant waste gases to high-value chemicals typically requires high temperatures up to 1000 C, producing…
Hydrogen-based fuels demand high-density storage that can operate under ambient temperatures. Pd and its alloys are the most investigated metal hydrides for hydrogen fuel cell applications. This study presented an alternative Pd alloy for…
Over 85% of all chemical industry products are made using catalysts, with the overwhelming majority of these employing heterogeneous catalysts functioning at the gas-solid interface. Consequently, optimizing catalytic reactor design…
Integrating external heat into electrolysers can reduce the electrical power demand for carbon-neutral hydrogen production. Efficient operation requires detailed models that incorporate heat availability and its effect on startup costs.…