Transition state searches and activation barrier calculations are crucial for analyzing the performance of solid-state hydrogen storage materials. However, ab initio analysis of these processes can be computationally expensive and time-consuming. Therefore, a descriptor that accurately predicts the energy barrier is urgently needed to 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, based on the combination of the crystal Hamilton population orbital of Mg-H bond and the distance between atomic hydrogens. By deriving the distance energy ratio, this model elucidates the effectiveness and constraints of designed adsorption and reaction energetics. All parameters in this model can be directly calculated with much less computational cost than traditional transition state search, allowing for efficient and effective prediction of hydrogen storage material dehydrogenation performance.
Please let me know if there are any unclear expressions or grammatical issues that require modification.
![import api from '@/store/api';
export default {
name: 'App',
computed: {
assetTag() {
return this.$store.getters['global/assetTag'];
},
},
watch: ...](https://linuxcpp.0voice.com/zb_users/upload/2023/05/202305162237121215388.png)
