Bimetallic single-cluster catalysts anchored on graphdiyne for alkaline hydrogen evolution reaction

Chen，Bin1; Jiang，Ya Fei2; Xiao，Hai1; Li，Jun1,2

2023-07-01

10.1016/S1872-2067(23)64459-6

Chinese Journal of Catalysis   Impact Factor & Quartile

0253-9837

1872-2067

Pt-based electrocatalysts suffer from high water dissociation barriers that limit their overall hydrogen evolution reaction (HER) activities in alkaline media. Here we predict the bimetallic four-atom single-cluster catalysts (SCCs) MA (M as later transition metal and A as early transition metal) with pyramidal structure supported on graphdiyne (GDY) for alkaline HER. Theoretical calculations show that the stable PtTi/GDY SCC delivers high alkaline HER activity via the Volmer-Heyrovsky mechanism. The excellent catalytic performance of PtTi/GDY SCC is attributed to both the low-valent Pt site that renders an optimal hydrogen adsorption free energy (ΔG), and the synergic effect of adjacent Ti sites that leads to a low water dissociation barrier. By screening alternative M in MTi/GDY for optimal ΔG and facile water dissociation, we further identify the IrTi/GDY SCC to be a potentially high-performing alkaline HER electrocatalyst at low *OH coverage. Our work provides new insights and guidelines for the rational design of alkaline HER electrocatalysts.

Alkaline hydrogen evolution reaction Pt1Ti3/Graphdiyne Single-cluster catalysis Water dissociation kinetics

SCI

English

Others

National Natural Science Foundation of China["92261111","22122304"] ; National Key Research and Development Project["2022YFA1503000","2022YFA1503900"] ; Guangdong Provincial Key Laboratory of Catalysis[2020B121201002] ; Tsinghua University Initiative Scientific Research Program[20221080065]

Chemistry ; Engineering

Chemistry, Applied ; Chemistry, Physical ; Engineering, Chemical

WOS:001063177600001

ELSEVIER

CHEMISTRY

2-s2.0-85167787673

Scopus

1.Department of Chemistry and Engineering Research Center of Advanced Rare-Earth Materials of Ministry of Education,Tsinghua University,Beijing,100084,China
2.Department of Chemistry and Guangdong Provincial Key Laboratory of Catalytic Chemistry,Southern University of Science and Technology,Shenzhen,Guangdong,518055,China

Chen，Bin,Jiang，Ya Fei,Xiao，Hai,et al. Bimetallic single-cluster catalysts anchored on graphdiyne for alkaline hydrogen evolution reaction[J]. Chinese Journal of Catalysis,2023,50:306-313.

Chen，Bin,Jiang，Ya Fei,Xiao，Hai,&Li，Jun.(2023).Bimetallic single-cluster catalysts anchored on graphdiyne for alkaline hydrogen evolution reaction.Chinese Journal of Catalysis,50,306-313.

Chen，Bin,et al."Bimetallic single-cluster catalysts anchored on graphdiyne for alkaline hydrogen evolution reaction".Chinese Journal of Catalysis 50(2023):306-313.