Files
Document type
ArticleVersion
Accepted versionPublication date
All rights reserved
Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/113064
Effective and highly selective CO generation from CO2 using a polycrystalline α‑Mo2C catalyst
Journal Title
Director/Tutor
Journal ISSN
Volume Title
Related resource
Abstract
Present experiments show that synthesized polycrystalline hexagonal α-Mo2C is a highly efficient and selective catalyst for CO2 uptake and conversion to CO through the reverse water gas shift reaction. The CO2 conversion is ~16% at 673 K, with selectivity towards CO > 99%. CO2 and CO adsorption is monitored by DRIFTS, TPD, and microcalorimetry, and a series of DFT based calculations including the contribution of dispersion terms. The DFT calculations on most stable model surfaces allow for identifying numerous binding sites present on the catalyst surface, leading to a high complexity in measured and interpreted IR- and TPD-spectra. The computational results also explain ambient temperature CO2 dissociation towards CO as resulting from the presence of surface facets such as Mo2C(201)-Mo/C ¿displaying Mo and C surface atoms¿ and Mo-terminated Mo2C(001)-Mo. An ab initio thermodynamics consideration of reaction conditions however demonstrates that these facets bind CO2 and CO + O intermediates too strong for a subsequent removal, whereas the Mo2C(101)-Mo/C exhibits balanced binding properties, serving a possible explanation of the observed reactivity. In summary, results show that polycrystalline α-Mo2C is an economically viable, highly efficient, and selective catalyst for CO generation using CO2 as a feedstock.
Subject (English)
Citation
Citation
LIU, Xinayun, et al. Effective and highly selective CO generation from CO2 using a polycrystalline α‑Mo2C catalyst. ACS Catalysis. 2017. Vol. 7, num. 4323-4335. ISSN 2155-5435. [consulted: 11 of August of 2026]. Available at: https://hdl.handle.net/2445/113064