Multi-dimensional designer catalysts for negative emissions science (NES): bridging the gap between synthesis, simulations, and analysis

Abstract

Summary Negative emissions technologies will play a critical role in limiting global warming to sustainable levels. Electrocatalytic and/or photocatalytic CO 2 reduction will likely play an important role in this field moving forward, but efficient, selective catalyst materials are needed to enable the widespread adoption of these processes. The rational design of such materials is highly challenging, however, due to the complexity of the reactions involved as well as the large number of structural variables which can influence behavior at heterogeneous interfaces. Currently, there is a significant disconnect between the complexity of materials systems that can be handled experimentally and those that can be modeled theoretically with appropriate rigor and bridging these gaps would greatly accelerate advancements in the field of Negative Emissions Science (NES). Here, we present a perspective on how these gaps between materials design/synthesis, characterization, and theory can be resolved, enabling the rational development of improved materials for CO 2 conversion and other NES applications.

Investigating the ID3/SLC22A4 as immune-related signatures in ischemic stroke

“…A GSEA approach [ 24 ] was used, based on the KEGG database for the analysis. During the enrichment analysis, we used the Normalised Enrichment Scale (NES) [ 25 ] to identify pathways that were up- or down-regulated in stroke samples compared to normal subjects. These results were ultimately used to present GSEA enrichment maps.…”

Recent advances in developing multiscale descriptor approach for the design of oxygen redox electrocatalysts

“…In this review, we summarized the development and limitation of benchmark descriptors as well as the application and prospect of multi-feature composite descriptors achieved by ML methods with new insights paid from the atomic microscale to the cluster mesoscale and the bulk macroscale ( Figure 1 B). 28 , 29 The descriptor feature importance and correlation to obtain guidelines for interface engineering were addressed. Finally, we discussed the applications and showed the perspective for the development of descriptors to design better heterogeneous catalysts.…”