| 초록 |
For saturated cyclic compounds, due to the high degree of freedom of the adsorption configuration, the method of specifying the most stable adsorption configuration on the catalysts surface in density functional theory studies has not yet been standardized. In this study, we established a degree of molecular alignment (DMA) descriptor that can help find the most stable adsorption configurations of saturated cyclic compounds on metal surfaces. The results revealed that adsorption energy was linearly related to the degree of molecular alignment and the origin of differences in change of adsorption energy over values of DMA are found to be bonding energy variants. On metal surfaces, our results will offer a straight-forward guideline to suggest the most stable adsorption configurations of saturated cyclic compounds. |
