skip to main content


Title: Highly active Au/δ-MoC and Au/β-Mo 2C catalysts for the low-temperature water gas shift reaction: effects of the carbide metal/carbon ratio on the catalyst performance

In this paper, the water gas shift (WGS) reaction catalyzed by orthorhombic β-Mo 2C and cubic δ-MoC surfaces with and without Au clusters supported thereon has been studied by means of a combination of sophisticated experiments and state-of-the-art computational modeling. Experiments evidence the importance of the metal/carbon ratio on the performance of these systems, where Au/δ-MoC is presented as a suitable catalyst for WGS at low temperatures owing to its high activity, selectivity (only CO 2 and H 2 are detected), and stability (oxycarbides are not observed). Periodic density functional theory-based calculations show that the supported Au clusters and the Au/δ-MoC interface do not take part directly in water dissociation but their presence is crucial to switch the reaction mechanism, drastically decreasing the effect of the reverse WGS reaction and favoring the WGS products desorption, thus leading to an increase in CO 2 and H 2 production. Finally, the present results clearly display the importance of the Mo/C ratio and the synergy with the admetal clusters in tuning the activity and selectivity of the carbide substrate.
 [1] ;  [2] ;  [3] ;  [2] ; ORCiD logo [1] ;  [4] ; ORCiD logo [1] ; ORCiD logo [4]
  1. Univ. of Barcelona (Spain). Dept. of Materials Science and Physical Chemistry. Inst. of Theoretical and Computational Chemistry
  2. Central Univ. of Venezuela, Caracas (Venezuela)
  3. Taiyuan Univ. of Technology (China). Key Lab. of Coal Science and Technology of Ministry of Education and Shanxi Province
  4. Brookhaven National Lab. (BNL), Upton, NY (United States). Chemistry Dept.
Publication Date:
Report Number(s):
Journal ID: ISSN 2044-4753
Grant/Contract Number:
SC0012704; CTQ2015-64618-R; CTQ2012-30751; RYC-2012-10129; 2014SGR97; XRQTC; 676580; 2013AA051201
Accepted Manuscript
Journal Name:
Catalysis Science and Technology
Additional Journal Information:
Journal Volume: 7; Journal Issue: 22; Journal ID: ISSN 2044-4753
Royal Society of Chemistry
Research Org:
Brookhaven National Lab. (BNL), Upton, NY (United States); Univ. of Barcelona (Spain); Taiyuan Univ. of Technology (China)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); Ministry of Economy and Competitiveness (MINECO) (Spain); European Regional Development Fund (FEDER); Government of Catalonia; European Union (EU); National High Technology Research and Development Program of China
Country of Publication:
United States
OSTI Identifier: