MD-based computational design of new engineered Ni-based nanocatalysts: An in-depth study of the underlying mechanism

Porous nickel-based nanocatalysts have attracted great attention thanks to their high surface-to-volume ratio and desired mechanical properties. One of the major challenges associated with their applications is weakening their shear properties due to their contact with the high fluid flow values at elevated service temperatures. On the other hand, their shear behavior is dominantly influenced by the size and distribution of pores available in their structure. In this study, different nickel samples containing periodic distribution surface porosities with 2nm diameter are examined via molecular dynamics simulation. Moreover, to explore the effects of porosities distribution, the obtained results are compared with those of the samples having concentrated pores at the bigger size of 10 nm. Accordingly, shear loading conditions are imposed to capture the dependency of the shear characteristics of the samples on the location and on the geometrical factors of the aforementioned porosities. Surprisingly, it is revealed that the existence of randomly distributed pores can lead to an enhancement of their yield strain compared to that of non-porous counterparts. The underlying mechanism governing this special behavior is thoroughly studied employing several case studies.