General model for water monomer adsorption on close-packed transition and noble metal surfaces.
نویسندگان
چکیده
Ab initio density functional theory has been used to investigate the adsorption of H2O on several close-packed transition and noble metal surfaces. A remarkably common binding mechanism has been identified. On every surface H2O binds preferentially at an atop adsorption site with the molecular dipole plane nearly parallel to the surface. This binding mode favors interaction of the H2O 1b(1) delocalized molecular orbital with surface wave functions.
منابع مشابه
Insight from first principles into the nature of the bonding between water molecules and 4d metal surfaces.
We address the nature of the bond between water molecules and metal surfaces through a systematic density-functional theory (DFT) study of H(2)O monomer adsorption on a series of close-packed transition metal surfaces: Ru(0001), Rh(111), Pd(111), and Ag(111). Aiming to understand the origin behind energetic and structural trends along the 4d series we employ a range of analysis tools such as th...
متن کاملFirst-principles study of water on copper and noble metal (110) surfaces
Water structure and dissociation kinetics on a model open metal surface: Cu 110 , has been investigated in detail based on first-principles electronic structure calculations. We revealed that in both monomer and overlayer forms, water adsorbs molecularly, with a high tendency for diffusion and/or desorption rather than dissociation on clean surfaces at low temperature. Studying water on other n...
متن کاملThe role of van der Waals forces in water adsorption on metals.
The interaction of water molecules with metal surfaces is typically weak and as a result van der Waals (vdW) forces can be expected to be of importance. Here we account for the systematic poor treatment of vdW forces in most popular density functional theory exchange-correlation functionals by applying accurate non-local vdW density functionals. We have computed the adsorption of a variety of e...
متن کاملStructure and energetics of hydrogen-bonded networks of methanol on close packed transition metal surfaces.
Methanol is a versatile chemical feedstock, fuel source, and energy storage material. Many reactions involving methanol are catalyzed by transition metal surfaces, on which hydrogen-bonded methanol overlayers form. As with water, the structure of these overlayers is expected to depend on a delicate balance of hydrogen bonding and adsorbate-substrate bonding. In contrast to water, however, relat...
متن کاملWater adsorption on metal surfaces: A general picture from density functional theory studies
We present a density functional theory study of water adsorption on metal surfaces. Prototype water structures including monomers, clusters, one-dimensional chains, and overlayers have been investigated in detail on a model system—a Pt~111! surface. The structure, energetics, and vibrational spectra are all obtained and compared with available experimental data. This study is further extended t...
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:
- Physical review letters
دوره 90 21 شماره
صفحات -
تاریخ انتشار 2003