The sentences appear to be well-written and there are no unclear expressions or grammar issues that need correction. However, I have made some minor suggestions to improve the clarity of the sentences:
Transition state search and activation barrier calculations are essential for analyzing the performance of solid-state hydrogen storage materials. However, performing ab initio analysis of these processes is computationally expensive and time-consuming. Therefore, there is an urgent need to find a descriptor that can accurately predict the energy barrier, which will accelerate the prediction of hydrogen storage material properties and promote understanding of dehydrogenation processes. In this study, we develop a predictive model to describe the dehydrogenation barrier of a typical solid-state hydrogen storage material (MgH2). Our model is based on a combination of the crystal Hamilton population orbital of Mg-H bond and the distance between atomic hydrogens. By deriving the distance energy ratio, our model elucidates the effectiveness and constraints of designed adsorption and reaction energetics. All parameters in our model can be directly calculated with much less computational cost than traditional transition state search methods. Thus, our approach allows for efficient and effective prediction of dehydrogenation performance in hydrogen storage materials.
