For spin isomers such as ortho-parahydrogen, is it possible to study the catalytic addition of their mutual conversion through molecular simulation technology?
As we know that hydrogen has two spin isomers, specifically, they are orthohydrogen and para hydrogen. Now there are some studies that use catalysts to convert it catalytically. With the popularization of first principles, many studies have used molecular simulation methods to study problems at the atomic level, but it is rare to see that this method is applied to parahydrogen conversion. Is this method not working? Or are there other reasons for this phenomenon?Is there a combination of machine learning and molecular simulation technology to quickly screen the most favorable catalyst?
Dear Zheng Gao this is a very interesting technical question. Since we are working in synthetic inorganic chemistry I'm certainly not a proven expert in this field. However, I can suggest to you a few potentially useful literature references. For example, please have a look at the following articles:
Para-ortho hydrogen conversion: Solving a 90-year old mystery
Article Para‐ortho hydrogen conversion: Solving a 90‐year old mystery
and
Hydrogen Conversion in Nanocages
(see attached pdf file)
The first article is freely available as public full text on RG, and the second one has been published Open Access.
Good luck with your research work!
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