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Title: Water–Gas Shift Reaction on K/Cu(111) and Cu/K/TiO2(110) Surfaces: Alkali Promotion of Water Dissociation and Production of H2

Journal Article · · ACS Catalysis
ORCiD logo [1];  [2];  [3];  [4]; ORCiD logo [5];  [2]; ORCiD logo [5]; ORCiD logo [2]
  1. Brookhaven National Lab. (BNL), Upton, NY (United States); SUNY Stony Brook, Stony Brook, NY (United States)
  2. Univ. de Sevilla, Sevilla (Spain)
  3. Brookhaven National Lab. (BNL), Upton, NY (United States); Univ. Central de Venezuela, Caracas (Venezuela); Zoneca-CENEX, R&D Labs, Monterrey, (Mexico)
  4. SUNY Stony Brook, Stony Brook, NY (United States)
  5. Brookhaven National Lab. (BNL), Upton, NY (United States)
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The addition of potassium atoms to Cu(111) and Cu/TiO2(110) surfaces substantially enhances the rate for water dissociation and the production of hydrogen through the water–gas shift reaction (WGS, CO + H2O → H2 + CO2). In the range of temperatures investigated, 550–625 K, Cu/K/TiO2(110) exhibits a WGS activity substantially higher than those of K/Cu(111), Cu(111), and Cu/ZnO(000$$\bar{1}$$) systems used to model an industrial Cu/ZnO catalyst. The apparent activation energy for the WGS drops from 18 Kcal/mol on Cu(111) to 12 Kcal/mol on K/Cu(111) and 6 Kcal/mol on Cu/K/TiO2(110). The results of density functional calculations show that K adatoms favor the thermochemistry for water dissociation on Cu(111) and Cu/TiO2(110) with the cleavage of an O–H bond occurring at room temperature. Furthermore, at the Cu/K/TiO2 interface, there is a synergy, and this system has a unique ability to dissociate the water molecule and catalyze hydrogen production through the WGS process. Therefore, when optimizing a regular catalyst, it is essential to consider mainly the effects of an alkali promoter on the metal–oxide interface.

Research Organization:
Brookhaven National Lab. (BNL), Upton, NY (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
SC0012704
OSTI ID:
1572352
Report Number(s):
BNL-212267-2019-JAAM
Journal Information:
ACS Catalysis, Vol. 9, Issue 12; ISSN 2155-5435
Publisher:
American Chemical Society (ACS)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 25 works
Citation information provided by
Web of Science

Figures / Tables (14)

Figure 1(p. 10)figure Figure 1
Figure 2(p. 11)figure Figure 2
Figure 3(p. 12)figure Figure 3
Figure 4(p. 14)figure Figure 4
Figure 5(p. 16)figure Figure 5
Figure 6(p. 17)figure Figure 6
Figure 7(p. 19)figure Figure 7
Table 1(p. 23)table Table 1
Figure 8(p. 24)figure Figure 8
Table 2(p. 26)table Table 2
Figure 9(p. 28)figure Figure 9
Figure 10(p. 29)figure Figure 10
Table 3(p. 32)table Table 3
Figure 11(p. 33)figure Figure 11

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