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Title: Catalyst design for enhanced sustainability through fundamental surface chemistry

Decreasing energy consumption in the production of platform chemicals is necessary to improve the sustainability of the chemical industry, which is the largest consumer of delivered energy. The majority of industrial chemical transformations rely on catalysts, and therefore designing new materials that catalyse the production of important chemicals via more selective and energy-efficient processes is a promising pathway to reducing energy use by the chemical industry. Efficiently designing new catalysts benefits from an integrated approach involving fundamental experimental studies and theoretical modelling in addition to evaluation of materials under working catalytic conditions. In this paper, we outline this approach in the context of a particular catalyst—nanoporous gold (npAu)—which is an unsupported, dilute AgAu alloy catalyst that is highly active for the selective oxidative transformation of alcohols. Fundamental surface science studies on Au single crystals and AgAu thin-film alloys in combination with theoretical modelling were used to identify the principles which define the reactivity of npAu and subsequently enabled prediction of new reactive pathways on this material. Specifically, weak van der Waals interactions are key to the selectivity of Au materials, including npAu. Finally, we also briefly describe other systems in which this integrated approach was applied.
 [1] ;  [2] ;  [2] ;  [2] ;  [3] ;  [4]
  1. Harvard Univ., Cambridge, MA (United States). Dept. of Chemistry and Chemical Biology
  2. Harvard Univ., Cambridge, MA (United States). School of Engineering and Applied Sciences
  3. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Nanoscale Synthesis and Characterization Lab.
  4. Harvard Univ., Cambridge, MA (United States). Dept. of Chemistry and Chemical Biology. School of Engineering and Applied Sciences
Publication Date:
Report Number(s):
Journal ID: ISSN 1364-503X
Grant/Contract Number:
AC52-07NA27344; SC0012573
Accepted Manuscript
Journal Name:
Philosophical Transactions of the Royal Society. A, Mathematical, Physical and Engineering Sciences
Additional Journal Information:
Journal Volume: 374; Journal Issue: 2061; Journal ID: ISSN 1364-503X
The Royal Society Publishing
Research Org:
Harvard Univ., Cambridge, MA (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; nanoporous gold; sustainability; surface science; theoretical modeling; catalysis
OSTI Identifier: