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By itself, Mo sulfidability (as determined by XPS) seemed not to dictate the activity trends found.
The contour maps obtained from 3D-QSAR studies were appraised for the activity trends of the molecules analyzed.
The activity trends observed in the DBT HDS were well confirmed in the hydrotreatment of a real feedstock (straight-run gasoil).
The contour diagrams obtained for the various CoMFA and CoMSIA field contributions can be mapped back onto structural features to explain the activity trends of the molecules analysed.
To confirm whether the activity trends in WGSR can be understood in terms of the Hammer Nørskov d-band model in combination with the linear energy relations, we studied correlations between the turnover frequency (TOF) and the position of the d-band center (εd) relative to the Fermi energy (EF) of various metal complex catalyst.
Thus, the activity trends cannot be fully accounted for by the monotonic lattice contraction trend of these catalysts as expected from compressive strain effects.
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Among the three HPA catalysts, the activity trend was obtained as STA>TPA>MPA.
Theoretical analysis using DFT over the modeled catalysts provided mechanistic insights into the activity trend of the supported vanadia catalysts for the ODH activity.
On the basis of the activity trend for the range of particle sizes studied, it appears that the effect of carbon support on activity is negligible.
Based on catalyst weight, the PtNi bimetallic catalysts follow the activity trend of CeO2 > HSA-ZrO2 > TiO2 ∼ γ-Al2O3 > SiO2 > LSA-ZrO2.
The catalysts exhibited the activity trend of Hier-HZ-578 (100 % BC conv. and 100%% MBT sel).
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