Bifunctional alloys for the electroreduction of CO2 and CO

被引：135

作者：

Hansen, H. A. ^{[1
]}

Shi, C. ^{[1
]}

Lausche, A. C. ^{[2
]}

Peterson, A. A. ^{[1
]}

Norskov, J. K. ^{[1
,2
]}

机构：

[1] Stanford Univ, Dept Chem Engn, SUNCAT Ctr Interface Sci & Catalysis, Stanford, CA 94305 USA

[2] SLAC Natl Accelerator Lab, SUNCAT Ctr Interface Sci & Catalysis, 2575 Sand Hill Rd, Menlo Pk, CA 94025 USA

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2016年 / 18卷 / 13期

关键词：

DENSITY-FUNCTIONAL THEORY; ELECTROCHEMICAL REDUCTION; COPPER ELECTRODES; METAL-CATALYSTS; CARBON-DIOXIDE; INSIGHTS; SURFACES; SELECTIVITY; ADSORPTION; ENERGETICS;

D O I：

10.1039/c5cp07717f

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We use density functional theory to study the reduction of CO2 and CO to hydrocarbons through a formyl pathway on (111) and (211) facets of L1(2) alloys with an A(3)B composition. We find that several alloys may reduce the thermodynamic overpotential for CO reduction by more than 0.2 V compared to a copper step, however, these alloys are most often rather unstable in aqueous environment or have low alloy formation energies and may be susceptible to segregation destroying the active sites. Strategies to improve alloy stability against corrosion or segregation would likely be needed in order to realize the full potential of these alloys.

引用

页码：9194 / 9201

页数：8

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