Citation: Xi Zhang, Kangpu Li, Bo Wen, Jiang Ma, Dongfeng Diao. Machine learning accelerated DFT research on platinum-modified amorphous alloy surface catalysts[J]. Chinese Chemical Letters, ;2023, 34(5): 107833. doi: 10.1016/j.cclet.2022.107833 shu

Machine learning accelerated DFT research on platinum-modified amorphous alloy surface catalysts

Xi Zhang ^{a, b, c, *,} ,
Kangpu Li ^a ,
Bo Wen ^{a, c} ,
Jiang Ma ^b ,
Dongfeng Diao ^a

a.
Institute of Nanosurface Science and Engineering, Guangdong Provincial Key Laboratory of Micro/Nano, Shenzhen University, Shenzhen 518060, China
b.
College of Mechatronics and Control Engineering, Shenzhen University, Shenzhen 518060, China
c.
Research Center of Medical Plasma Technology, Shenzhen University, Shenzhen 518060, China

zh0005xi@szu.edu.cn

Received Date: 24 June 2022
Revised Date: 29 August 2022
Accepted Date: 14 September 2022
Available Online: 17 September 2022

Figures(6)

Pt-modified amorphous alloy (Pt@PdNiCuP) catalyst exhibits excellent electro-catalytic activity and high experimental durability for hydrogen evolution reaction (HER). However, the physical origin of the catalytically active remains unclear. In this paper, we constructed a distance contribution descriptor (DCD) for the feature engineering of machine learning (ML) potential, and calculated the Gibbs free energies (ΔG_H) of 46,000 *H binding sites on the Pt@PdNiCuP surface by ML-accelerated density functional theory (DFT). The relationship between ΔG_H and DCD revealed that in the H-Pt distance region of 2.0–2.5 Å where the parabolic tail and disordered scatters coexist, the H-metal bonding configuration is mainly the bridge- or hollow- bonding type. The contribution analysis of DCD indicates that the joint effect of Pt, Pd and Ni atoms determines the catalytical behavior of amorphous alloy, which agrees well with experimental results. By counting atomic percentages in different energy intervals, we obtained the atomic ratio for the best catalytic performance (Pt:Pd:Ni:Cu:P = 0.33:0.17:0.155:0.16:0.185). Projected density of states (PDOS) show that H 1s orbital, Pt 5d orbital, and Pd 4d orbital form a bonding state at −2 eV. These results provide new ideas for designing more active amorphous alloy catalysts.
- Hydrogen evolution reaction,
- Amorphous alloy,
- Density functional theory,
- Machine learning
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