Direct air capture technologies are constantly evolving. Scientists are working on ways to improve the process of taking out CO2 from the atmosphere to accelerate the clean energy transition.
Direct air capture materials are one way to go for scaling the technology. Scientists from the National Institute of Standards and Technology (NIST) in the US are sparing efforts to discover new materials that can draw carbon dioxide out of the air.
Direct air capture materials are currently available, however, they either cost too much or consume too much energy to be deployed on a global scale.
NIST scientists are trying to solve the issue by using computer simulations to rapidly screen hypothetical materials that have never been synthesized that might have just the right physical properties to make direct air capture scalable.
“The traditional way of screening materials is to synthesize them, then test them in the lab, but that is very slow going… Computer simulations speed up the discovery process immensely,” said NIST chemical engineer Vincent Shen.
Mr Shen and his team are also developing new computational methods that will further accelerate the search.
“Our goal is to develop more efficient modeling methods that extract as much information out of a simulation as possible… By sharing those methods, we hope to speed up the computational discovery process for all researchers who work in this field,” he added.
The computer simulations calculate a potential capture material’s affinity for CO2 relative to other gases in the atmosphere. These models allows scientists to predict how well the capture material will perform. The simulations also generate images that show how carbon capture works on a molecular scale.
Some materials like porous crystalline materials can be synthesized with various types of atoms, and the atoms can be configured into many different geometries, so the permutations are virtually endless. The computer simulations allow scientists to explore a vast universe of possibilities.
With this experiment, the NIST researchers hope to find a direct air capture material that will extract CO2 from the atmosphere at normal temperatures and pressures but release it in response to relatively small changes in heat or pressure. The ideal process is low cost – financially and in terms of energy use, and does not produce toxic end products.
“We haven’t hit on the ideal materials yet… But there are a lot of potential materials out there, and new simulation methods can help us find them more quickly,” added NIST chemical engineer Daniel Siderius, speaking to the wider community of scientists who are working on this problem.