Multiscale modeling reveals aluminum nitride as an efficient propane dehydrogenation catalyst
Journal article, 2023

Nonoxidative propane dehydrogenation (PDH) is a promising route to meet the steadily increasing demand for propylene, an important building block in the chemical industry. Wurtzite group-IIIA metal nitrides are potential catalysts for PDH with high chemical, thermal, and mechanical stability alongside inherent Lewis acid-base properties that can activate the C-H bond of alkanes. Herein, we investigate the catalytic behavior of pristine (AlN) and gallium-doped (Ga/AlN) aluminum nitride for PDH via concerted and various stepwise mechanisms using density functional theory (DFT) calculations and microkinetic modeling (MKM). The reaction profiles investigated with DFT calculations are used in MKM, which reveals that the stepwise mechanisms produce >99% of propylene on both AlN and Ga/AlN. AlN has approximately one order of magnitude higher activity than Ga/AlN due to lower barriers along the dominant PDH reaction pathway. In summary, we propose the potential application of AlN as an efficient dehydrogenation catalyst for the conversion of light alkanes into valuable olefins. In addition, we show that multiscale simulations are essential to evaluate the catalytic behavior of complex alkane conversion reaction networks and obtain activity trends for dehydrogenation catalysts.

Author

Mona Abdelgaid

University of Pittsburgh

Evan V. Miu

University of Pittsburgh

Hyunguk Kwon

University of Pittsburgh

Minttu Maria Kauppinen

Chalmers, Physics, Chemical Physics

Henrik Grönbeck

Chalmers, Physics, Chemical Physics

Giannis Mpourmpakis

University of Pittsburgh

Catalysis Science and Technology

2044-4753 (ISSN) 2044-4761 (eISSN)

Vol. 13 12 3527-3536

Subject Categories

Inorganic Chemistry

Organic Chemistry

DOI

10.1039/d2cy02173k

More information

Latest update

3/7/2024 9