Molecular perspective of MoS2/Co unsupported catalyst using computer assisted TEM simulations

ABSTRACTUnderstanding the morphology of catalytically active materials has been approached successfully in past decades using field electron microscopy in scanning and transmission modes. In this respect, some simulated TEM measurements for unsupported promoted molybdenum di-sulfide (MoS2/Co) provided some insights about molecular structure in those catalytic layered transition metal sulfides (LTMS). However, due to poor resolution, lack of color enhancement, and other factors, sections of those materials observed under TEM do not resolve the structure by itself; in particular about the localization of cobalt atoms for promoted MoS2 unsupported catalyst. This work concludes an epitaxial growth of MoS2 slabs over (111)-Co9S8 crystallographic plane, with a stacking degree size of 6 slabs. Results presented in here are obtained using experimental HRTEM and TEM simulations using the multi-slice method with a slice thickness of 25 Å and projected potential$f(U) = \sum\limits_{i = 1}^n {a_i e^{(- b_i U^2)} } $, where ai and bi are coefficients to be determined.