Scaling relationships for adsorption energies of C2 hydrocarbons on transition metal surfaces

نویسندگان

  • Glenn Jones
  • Felix Studt
  • Frank Abild-Pedersen
  • Jens K. Nørskov
  • Thomas Bligaard
چکیده

Glenn Jones, Felix Studt, Frank Abild-Pedersen, Jens K. Nørskov, and Thomas Bligaard Center for Atomic-scale Materials Design (CAMD), Department of Physics, Building 307, Technical University of Denmark, DK-2800 Kgs. Lyngby, Denmark Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, USA Department of Chemical Engineering, Stanford University, Stanford, CA 94305, USA ABSTRACT

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Catalytic activity of transition metal doped Cu(111) surfaces for ethanol synthesis from acetic acid hydrogenation: a DFT study

Transition metal (Co, Ni, Ru, Rh, Pd and Pt) doped Cu(111) models are selected to examine the effects of transition metals on Cu surface for ethanol synthesis from acetic acid hydrogenation using density functional theory (DFT) calculations. On these surfaces, the adsorption of the main intermediates and reaction barriers of key elementary steps are investigated. The calculation results indicat...

متن کامل

Trends in adsorption characteristics of benzene on transition metal surfaces: Role of surface chemistry and van der Waals interactions

The accurate description of interface characteristics between organic molecules and metal surfaces has long been debated in theoretical studies. A well-founded description of interface geometry and adsorption energy is highly desirable for these hybrid inorganic/organic interfaces. Using first principles calculations with the inclusion of five van der Waals functionals (vdW-DF family), benzene ...

متن کامل

DFT studies of hydrocarbon combustion on metal surfaces

Catalytic combustion of hydrocarbons is an important technology to produce energy. Compared to conventional flame combustion, the catalyst enables this process to operate at lower temperatures; hence, reducing the energy required for efficient combustion. The reaction and activation energies of direct combustion of hydrocarbons (CH → C + H) on a series of metal surfaces were investigated using ...

متن کامل

Design of Biosensors Based Transition-Metal Dichalcogenide for DNA-base Detection: A First-Principles Density Functional Theory Study

The main function purpose of nanobiosensors is to sense a biologically specific material and the kind of sensing platform and doping engineering has been an emerging topic and plays an important role in monolayer molybdenum disulfide (mMoS2). In this paper, we theoretically reveal the electronic structures of mMoS2 doped by 3d transition metals. Furthermore, adsorption of nucleic acid [Adenine ...

متن کامل

Universality in surface mixing rule of adsorption strength for small adsorbates on binary transition metal alloys.

Understanding the adsorption phenomena of small adsorbates involved in surface reactions on transition metals is important because their adsorption strength can be a descriptor for predicting the catalytic activity. To explore adsorption energies on a wide range of binary transition metal alloys, however, tremendous computational efforts are required. Using density functional theory (DFT) calcu...

متن کامل

ذخیره 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 نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

عنوان ژورنال:

دوره   شماره 

صفحات  -

تاریخ انتشار 2011