Here,we report a density functional theory(DFT)-based high-throughput screening method to successfully identify a type of alloy nanoclusters as the electrocatalyst for hydrogen evolution reaction(HER).Totally 7924 can...Here,we report a density functional theory(DFT)-based high-throughput screening method to successfully identify a type of alloy nanoclusters as the electrocatalyst for hydrogen evolution reaction(HER).Totally 7924 candidates of Cu-based alloy clusters of Cu55-nMn(M=Co,Ni,Ru,and Rh)are optimized and evaluated to screening for the promising catalysts.By comparing different structural patterns,Cu-based alloy clusters prefer the core–shell structures with the dopant metal in the core and Cu as the shell atoms.Generally speaking,the HER performance of the Cu-based nanoclusters can be significantly improved by doping transition metals,and the active sites are the bridge sites and three-fold sites on the outer-shell Cu atoms.Considering the structural stability and the electrochemical activity,core–shell CuNi alloy clusters are suggested to be the superior electrocatalyst for hydrogen evolution.A descriptor composing of surface charge is proposed to efficiently evaluate the HER activity of the alloy clusters supported by the DFT calculations and machine-learning techniques.Our screening strategy could accelerate the pace of discovery for promising HER electrocatalysts using metal alloy nanoclusters.展开更多
Light absorber is critical to the further applications of thin film solar cells. Here, we report a facile solution-processed method with an annealing temperature below250°C to fabricate Ag8 SnS6(ATS) light absorb...Light absorber is critical to the further applications of thin film solar cells. Here, we report a facile solution-processed method with an annealing temperature below250°C to fabricate Ag8 SnS6(ATS) light absorber for thin film solar cells. After optimization, the ATS-based thin film solar cells exhibited a reproducible power conversion efficiency(PCE) of about 0.25% and an outstanding long-term stability with 90% of the initial PCE retained after a more than 1,000 h degradation test. This research revealed the potential application of ATS as an earth-abundant, low toxic and chemically stable light absorber in thin film solar cells.展开更多
基金This work was supported by the National Key Research and Development Program of China(Grant nos.2018YFB0703900,2017YFA0204800,and 2017YFB0701600)the National Natural Science Foundation of China(91961204 and 21973067).
文摘Here,we report a density functional theory(DFT)-based high-throughput screening method to successfully identify a type of alloy nanoclusters as the electrocatalyst for hydrogen evolution reaction(HER).Totally 7924 candidates of Cu-based alloy clusters of Cu55-nMn(M=Co,Ni,Ru,and Rh)are optimized and evaluated to screening for the promising catalysts.By comparing different structural patterns,Cu-based alloy clusters prefer the core–shell structures with the dopant metal in the core and Cu as the shell atoms.Generally speaking,the HER performance of the Cu-based nanoclusters can be significantly improved by doping transition metals,and the active sites are the bridge sites and three-fold sites on the outer-shell Cu atoms.Considering the structural stability and the electrochemical activity,core–shell CuNi alloy clusters are suggested to be the superior electrocatalyst for hydrogen evolution.A descriptor composing of surface charge is proposed to efficiently evaluate the HER activity of the alloy clusters supported by the DFT calculations and machine-learning techniques.Our screening strategy could accelerate the pace of discovery for promising HER electrocatalysts using metal alloy nanoclusters.
基金financially supported by the National High Technology Research and Development Program of China(2015AA050602)the Project of Science and Technology Service(STS)Network Initiative,Chinese Academy of Sciences(KFJ-SW-STS-152)
文摘Light absorber is critical to the further applications of thin film solar cells. Here, we report a facile solution-processed method with an annealing temperature below250°C to fabricate Ag8 SnS6(ATS) light absorber for thin film solar cells. After optimization, the ATS-based thin film solar cells exhibited a reproducible power conversion efficiency(PCE) of about 0.25% and an outstanding long-term stability with 90% of the initial PCE retained after a more than 1,000 h degradation test. This research revealed the potential application of ATS as an earth-abundant, low toxic and chemically stable light absorber in thin film solar cells.
