Publications by Demiao Fang

Publications by authors named "Demiao Fang"

Phys Chem Chem Phys

May 2024

The study focused on developing two catalysts: double-B atom-doped atomic MoO (B/MoO) and single-B atom-doped atomic MoO (B/MoO) for nitrogen fixation reactions.
Using density functional theory (DFT) calculations, the researchers analyzed the thermodynamics and selectivity of these catalysts, finding that B/MoO outperformed the others by effectively activating nitrogen molecules.
The double-B atom doping resulted in a remarkably low overpotential of -0.18 V and rapid kinetics, demonstrating its potential as a high-performance catalyst for nitrogen reduction reactions (NRR).

- Demiao Fang's research focuses on the catalytic mechanisms involved in the nitrogen reduction reaction (NRR), specifically examining the effectiveness of boron-doped molybdenum oxide (MoO) as a catalyst.
- In a recent study published in "Phys Chem Chem Phys," Fang explored two types of catalysts: double-B atom-doped MoO and single-B atom-doped MoO, using density functional theory (DFT) calculations to analyze their thermodynamics and selectivity during nitrogen fixation.
- The findings revealed that the double-B atom-doped MoO catalyst demonstrated superior adsorption activation and reduction capabilities, effectively activating nitrogen molecules through interactions between adjacent boron atoms.