Synthesis of Heterogeneous Catalysts in Catalyst Informatics to Bridge Experiment and High-Throughput Calculation.
Keisuke TakahashiLauren TakahashiSon Dinh LeTakaaki KinoshitaShun NishimuraJunya OhyamaPublished in: Journal of the American Chemical Society (2022)
The coupling of high-throughput calculations with catalyst informatics is proposed as an alternative way to design heterogeneous catalysts. High-throughput first-principles calculations for the oxidative coupling of methane (OCM) reaction are designed and performed where 1972 catalyst surface planes for the CH 4 to CH 3 reaction are calculated. Several catalysts for the OCM reaction are designed based on key elements that are unveiled via data visualization and network analysis. Among the designed catalysts, several active catalysts such as CoAg/TiO 2 , Mg/BaO, and Ti/BaO are found to result in high C 2 yield. Results illustrate that designing catalysts using high-throughput calculations is achievable in principle if appropriate trends and patterns within the data generated via high-throughput calculations are identified. Thus, high-throughput calculations in combination with catalyst informatics offer a potential alternative method for catalyst design.
Keyphrases
- high throughput
- highly efficient
- room temperature
- metal organic framework
- density functional theory
- molecular dynamics
- molecular dynamics simulations
- single cell
- monte carlo
- electronic health record
- ionic liquid
- big data
- network analysis
- carbon dioxide
- reduced graphene oxide
- transition metal
- visible light
- climate change
- gold nanoparticles
- artificial intelligence