A theoretical study of metal-metal cooperativity in the homogeneous water gas shift reaction.
نویسندگان
چکیده
The possibility of metal-metal cooperativity in improving the yield of the homogeneous water gas shift reaction (WGSR) has been investigated through full quantum mechanical density functional theory calculations. The calculations indicate that bimetallic catalysts would be likely to be more highly active than mononuclear metal-based catalysts for the WGSR. The results have implications for the design of improved WGSR catalysts in the future.
منابع مشابه
Active Sites and Mechanism for the Water-Gas Shift Reaction on Metal and Metal/Oxide Catalysts
Current industrial catalysts for the water-gas shift reaction are commonly mixtures of Fe-Cr and Zn-Al-Cu oxides, used at temperatures between 350-500oC and 180250oC, respectively. These oxide catalysts are pyrophoric and normally require lengthy and complex activation steps before usage. Improved catalysts are being sought, particularly for lower temperature (e.g., at T<150oC, equilibrium lowe...
متن کاملTheoretical Study of Gas-Phase Reactions of Fe(CO)5 with OH- and Their Relevance for the Water Gas Shift Reaction
Revision of the homogeneously Fe(CO)5-catalyzed water gas shift reaction in the gas phase has been performed by means of quantum chemical calculations using gradient-corrected density functional theory (B3LYP) and ab initio methods at the CCSD(T) level. The classically assumed reaction path has been scrutinized step by step, and enlarged with novel mechanistic proposals. Our calculations lend a...
متن کاملBioreactor Scale-up for Water-Gas Shift Reaction
A scale-up study has been performed with three different size reactors to establish the optimum operating conditions for the hydrogen production from synthesis gas by biological water-gas shift reaction using the photosynthetic bacterium Rhodosprilliunt rubrum. Optimum medium composition and operating conditions previously determined in a bench scale 1.25 L continuous stirred tank reactor (CSTR...
متن کاملEffect of Water Gas Shift Reaction on the Non-Isothermal Reduction of Wustite Porous Pellet Using Syngas
Effect of water gas shift reaction (CO+H2O=CO2+H2) on wustite reduction has been investigated by a transient, non-isothermal mathematical model based on grain model. In this model, wustite porous pellet is reduced using Syngas, namely a mixture of hydrogen, carbon monoxide, carbon dioxide and water vapor. For this purpose, governing equations containing continuity equation of species and energy...
متن کاملActive nonmetallic Au and Pt species on ceria-based water-gas shift catalysts.
Traditional analysis of reactions catalyzed by supported metals involves the structure of the metallic particles. However, we report here that for the class of nanostructured gold- or platinum-cerium oxide catalysts, which are active for the water-gas shift reaction, metal nanoparticles do not participate in the reaction. Nonmetallic gold or platinum species strongly associated with surface cer...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- Inorganic chemistry
دوره 51 1 شماره
صفحات -
تاریخ انتشار 2012