Adsorption and dehydrogenation of tetrahydroxybenzene on Cu(111).
نویسندگان
چکیده
Adsorption of tetrahydroxybenzene (THB) on Cu(111) and Au(111) surfaces is studied using a combination of STM, XPS, and DFT. THB is deposited intact, but on Cu(111) it undergoes gradual dehydrogenation of the hydroxyl groups as a function of substrate temperature, yielding a pure dihydroxy-benzoquinone phase at 370 K. Subtle changes to the adsorption structure upon dehydrogenation are explained from differences in molecule-surface bonding.
منابع مشابه
First-principles study of methane dehydrogenation on a bimetallic Cu/Ni(111) surface.
We present density-functional theory calculations of the dehydrogenation of methane and CH(x) (x=1-3) on a Cu/Ni(111) surface, where Cu atoms are substituted on the Ni surface at a coverage of 14 monolayer. As compared to the results on other metal surfaces, including Ni(111), a similar activation mechanism with different energetics is found for the successive dehydrogenation of CH(4) on the Cu...
متن کاملA surface coordination network based on copper adatom trimers.
Surface coordination networks formed by co-adsorption of metal atoms and organic ligands have interesting properties, for example regarding catalysis and data storage. Surface coordination networks studied to date have typically been based on single metal atom centers. The formation of a novel surface coordination network is now demonstrated that is based on network nodes in the form of cluster...
متن کاملUnderstanding the structure and reaction of single molecules on metal surfaces from first principles
The study of surface adsorption and reaction is not only interesting from a scientific point of view, but also important in many application fields such as energy, environment, catalysis, corrosion, electronic device, and sensor. Theoretical calculations are essential in these studies. In this thesis, first principles studies for the structure and reaction of some important single molecules on ...
متن کاملDensity functional theory calculations of the hydrazine decomposition mechanism on the planar and stepped Cu(111) surfaces.
We have investigated the adsorption of hydrazine (N2H4) and its reactivity on terraces and steps of Cu(111) surfaces by first-principles calculations in order to gain insight into the hydrazine decomposition mechanism. We have investigated different possibilities for the N-N and N-H bond cleavage for any intermediate states by analysing the reaction and barrier energies of each elementary step....
متن کاملComputational investigation of NH3 adsorption and dehydrogenation on a W-modified Fe(111) surface.
Hydrogen gas will play an important role in the future since it could be a replacement for gasoline, heating oil, natural gas, and other fuels. In previous reports ammonia (NH3), which has a high hydrogen content, provides a promising mode for the transferring and storing of hydrogen for its on-site generation. Therefore, the dehydrogenation of NH3 on a metal surface has been studied widely in ...
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:
- Chemical communications
دوره 49 81 شماره
صفحات -
تاریخ انتشار 2013