Hydrogen adsorption trends on two metal-doped Ni2P surfaces for optimal catalyst design
نویسندگان
چکیده
منابع مشابه
Dynamical Quantum Processes of Molecular Beams at Surfaces: Dissociative Adsorption of Hydrogen on Metal Surfaces
Due to the improvement of computer power and the development of efficient algorithms it is now possible to combine high-dimensional quantum dynamical calculations of the dissociative adsorption of molecular beams with reliable ab-initio potential energy surfaces (PES). In this brief review two recent examples of such studies of the systems H2/Cu(111), where adsorption is hindered by a noticeabl...
متن کاملAdsorption of superheavy elements on metal surfaces.
Fully relativistic four-component density functional theory with the general gradient approximation calculations have been performed to determine the adsorption energy and position of the superheavy element 112 on a Au surface. Extended cluster as well as embedded cluster calculations were used to simulate the surface which allow for the top, bridge, and hollow adsorption sites without losing t...
متن کاملHydrogen adsorption on nitrogen and boron doped graphene.
Hydrogen adsorption on boron and nitrogen doped graphene is investigated in detail by means of first-principles calculations. A comprehensive study is performed of the structural, electronic, and magnetic properties of chemisorbed hydrogen atoms and atom pairs near the dopant sites. The main effect of the substitutional atoms is charge doping which is found to greatly affect the adsorption proc...
متن کاملFirst-principles study of hydrogen adsorption in metal-doped COF-10.
Covalent organic frameworks (COFs), due to their low-density, high-porosity, and high-stability, have promising applications in gas storage. In this study we have explored the potential of COFs doped with Li and Ca metal atoms for storing hydrogen under ambient thermodynamic conditions. Using density functional theory we have performed detailed calculations of the sites Li and Ca atoms occupy i...
متن کاملNanostructured Ni2P as an Electrocatalyst for the Hydrogen Evolution Reaction
S1 Nanostructured Ni2P as an Electrocatalyst for the Hydrogen Evolution Reaction Eric J. Popczun, James R. McKone, Carlos G. Read, Adam J. Biacchi, Alex M. Wiltrout, Nathan S. Lewis,* Raymond E. Schaak* 1 Department of Chemistry and Materials Research Institute, The Pennsylvania State University, University Park, PA 16802. 2 Division of Chemistry and Chemical Engineering, California Institute o...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2021
ISSN: 1463-9076,1463-9084
DOI: 10.1039/d1cp00684c