@article{BOSE2026123272,
title = {Promotional Effect of Molybdena for Non-Oxidative Propane Dehydrogenation Reaction over ZrO2 Supported Vanadia Catalyst: A Combined Experimental and Theoretical Study},
journal = {Chemical Engineering Science},
pages = {123272},
year = {2026},
issn = {0009-2509},
doi = {10.1016/j.ces.2025.123272},
url = {https://doi.org/10.1016/j.ces.2025.123272},
author = {Abir Lal Bose and Raghav Singh Thakur and Goutam Deo and Vishal Agarwal},
keywords = {Supported VO, Promotional effect of MoO, Propane dehydrogenataion (PDH), Density Functional Theory (DFT)},
abstract = {Supported vanadia moieties (VOx) are one of the possible catalysts for propane dehydrogenation (PDH) reaction. Herein, we use both experiments and DFT simulations to examine the effects of adding molybdena as a secondary metal oxide. Molybdena moieties (MoOy) itself are relatively inactive for PDH, however, its presence improves the catalytic performance of supported vanadia. Characterization methods like Raman spectroscopy, H2-TPR, and XPS demonstrates that the presence of the MoOy moiety has no effect on the structure and reduction properties of the active VOx moieties. Nonetheless, the addition of molybdena enhances the conversion and yields of propylene. We explored a possible reason for this enhancement using DFT simulations and found that the addition of a MoOy moiety along with VOx decreases the adsorption energy of second hydrogen abstracted from propane. As per Brønsted-Evans-Polanyi relation, the barrier to remove the second hydrogen from propane as a result will also be reduced, thus facilitating the conversion of propane to propylene.}
}