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

Negative emissions technologies will play a critical role in limiting global warming to sustainable levels. Electrocatalytic and/or photocatalytic CO 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 conversion and other NES applications.