期刊
TOPICS IN CATALYSIS
卷 57, 期 1-4, 页码 135-142出版社
SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s11244-013-0169-0
关键词
Synthesis gas conversion; Higher alcohols; Density functional theory; Micro-kinetic modeling
资金
- U.S. Department of Energy (DOE), Office of Basic Energy Sciences
- Graduate Research Fellowship Program Grant [DGE-1147470]
- Department of Defense (DoD) through the National Defense Science & Engineering Graduate Fellowship (NDSEG) Program
Production of higher alcohols directly from synthesis gas is an attractive chemical process due to the high value of alcohols as fuel blends and the numerous possibilities for production of synthesis gas. Despite years of research the industrial viability of such a process is severely limited due to lack of suitable catalysts. In this work we contribute to an understanding why it has been difficult to find transition-metal higher alcohol catalysts, and point to possible strategies for discovering new active and selective catalysts. Our analysis is based on extensive density functional theory calculations to determine the energetics of ethanol formation on a series of metal (211) surfaces. The energetic information is used to construct a mean-field micro-kinetic model for the formation of ethanol via CHx-CO coupling. The kinetic model is used along with a descriptor-based analysis to gain insight into the fundamental factors determining activity and selectivity on transition-metal surfaces.
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