Crystalium was developed by engineers at the University of California San Diego with the Materials Project at Lawrence Berkeley National Laboratory to help researchers design new materials for technologies in which surfaces and interfaces play an important role, such as fuel cells, catalytic converters, integrated circuits and solid-state batteries.
"This work is an important starting point for studying the material surfaces and interfaces, where many novel properties can be found. We've developed a new resource that can be used to better understand surface science and find better materials for surface-driven technologies," said Shyue Ping Ong, a nanoengineering professor at UC San Diego.
For example, fuel cell performance is partly influenced by the reaction of molecules such as hydrogen and oxygen on the surfaces of metal catalysts. Also, interfaces between the electrodes and electrolyte in a rechargeable lithium-ion battery host a variety of chemical reactions that can limit the battery's performance.
"Researchers can use this database to figure out which elements or materials are more likely to be viable catalysts for processes like ammonia production or making hydrogen gas from water," said Richard Tran, a nanoengineering PhD student in Ong's Materials Virtual Lab.
The database provides the surface energies and equilibrium crystal shapes of more than 100 polymorphs of 72 elements in the periodic table. Knowing the surface energies is useful for designing materials that perform their functions primarily on their surfaces, like catalysts and nanoparticles.