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Published on: October 12, 2019
Computational screening toward transition metal doped vanadium carbides in different crystal planes for efficient
Yu Zhang1, Bo Zhang1, Likai Tong1
1State Key Laboratory of Information Photonics and Optical Communications, and School of Integrated Circuits, Beijing University of Posts and Telecommunications, Beijing 100876, P. R. China. xiulifu@bupt.edu.cn.
Transition metal doping enhances vanadium carbide catalysts for the hydrogen evolution reaction (HER). Manganese-doped vanadium carbide on the (100) plane shows superior performance, optimizing hydrogen adsorption and electronic structure for efficient catalysis.
Area of Science:
- Materials Science
- Catalysis
- Electrochemistry
Background:
- Vanadium carbides (VC) are explored as potential electrocatalysts.
- Optimizing transition metal doping is crucial for enhancing catalytic activity.
- Understanding surface and electronic properties is key to catalyst design.
Purpose of the Study:
- To evaluate the hydrogen evolution reaction (HER) performance of transition metal-doped VC.
- To analyze the impact of different crystal planes ((100), (110), (111)) on HER activity.
- To investigate the role of electronic structure and pH on catalytic efficiency.
Main Methods:
- Computational screening of Co, Fe, Ni, Mn, and Mo doped VC models.
- Analysis of Gibbs free energy of hydrogen adsorption (ΔGH*).
- Electronic density of states and charge transfer calculations.
Main Results:
- Mn-doped VC on the (100) plane (Mn-VC(100)) demonstrated the highest HER performance (ΔGH* = 0.0012 eV).
- Doping optimized electronic structure, enhancing hydrogen adsorption and reaction kinetics.
- Co doping on the (100) plane effectively modified the applicable pH range for efficient HER.
Conclusions:
- Transition metal doping significantly improves VC's HER catalytic activity.
- Catalyst performance is highly dependent on the specific dopant, crystal plane, and pH.
- Careful consideration of exposed crystal surfaces and pH is essential for selecting optimal dopants.
