Table 1 Catalytic performances of eight bimetallic NPs proposed by the DFT screening process in comparison with that of pure Pd NPs.

From: High-throughput computational-experimental screening protocol for the discovery of bimetallic catalysts

Catalyst

H2O2 productivity

H2 conversion (%)

H2O2 selectivity (%)

Mass-normalized (mmol/gmetal∙h)

Cost-normalized (mmol/$metal∙h)

TOF (h−1)

Au51Pd49 (1.43)a

505.2

7.1

77.1

11.6

70.1

Ni61Pt39 (1.16)

880.1

69.3

98.5

22.9

61.2

Pd50Cu50 (1.51)

49.4

1.3

4.2

1.6

50.8

Pd52Ni48 (0.84)

218.1

5.5

18.2

2.8

>99.9b

Pt58Co42 (1.78)

87.6

4.6

12.1

11.0

12.8

Pt52Pd48 (1.16)

1225.6

23.0

186.9

25.0

78.7

Rh56Ni44 (0.98)

16.8

0.1

1.4

-

-

Rh56Pt44 (1.67)

109.3

0.6

15.7

10.6

16.6

Pd

552.4

7.3

58.8

14.0

63.0

  1. aThe number in parentheses corresponds to ΔDOS2−1 for the alloy with a composition of 50:50 shown in Fig. 4.
  2. bThe high selectivity is mainly caused by the low H2 conversion property.
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