Related Experiment Video
Updated: Mar 8, 2026

Fabrication of Gate-tunable Graphene Devices for Scanning Tunneling Microscopy Studies with Coulomb Impurities
Published on: July 24, 2015
Transition metal substitution for H in graphane: a high-throughput study
1Dept. of Physics and Astronomy, Brigham Young University, Provo, Utah 84602, USA.
Abstract:
This systematic study of transition metal (TM) substitution for H on graphane TM x H1-x C, (TM = Sc, Ti, V, Cr, Mn) combines ab initio calculations and cluster expansion to explore a huge variety of structures in more than 20 supercells over the full concentration range from x = 0 to 1. We find energetically favorable structures at each concentration in supercells not studied before. At low x the lowest-energy structures contain lines and bands of TM atoms. For the larger atoms (Sc, Ti, V) the ordering becomes complex at higher concentrations, and their increased interaction in graphene causes H atoms to detach from the graphene to positions above the TMs. The smaller atoms (Cr, Mn) have much simpler ordering that favors TM atoms all on one side before filling the other side. At full coverage (x = 1), the TM atoms remain well bound to the graphene, the structure being more stable than a free monolayer by 0.5 to 0.8 eV. The binding energies of TM atoms are strongly enhanced by the binding of H to graphene, with strengths similar to the bulk cohesive energy of Ti.
More Related Videos
10:57Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
10:01In Situ High Pressure Hydrogen Tribological Testing of Common Polymer Materials Used in the Hydrogen Delivery Infrastructure
Published on: March 31, 2018
Related Concept Videos
Reduction of Alkenes: Catalytic Hydrogenation
Metals like palladium, platinum, and nickel are commonly used in their solid forms — fine powder on an inert surface. As these catalysts remain insoluble in the reaction mixture, they are referred to as heterogeneous catalysts.
The hydrogenation process takes place on the...
Radical Substitution: Hydrogenolysis of Alkyl Halides with Tributyltin Hydride
The bonds formed in this reaction are stronger than the bonds broken, making it energetically favorable. The reaction follows a radical chain mechanism similar to radical halogenation reactions,...
Inductive Effects on Chemical Shift: Overview
Reduction of Alkenes: Asymmetric Catalytic Hydrogenation
The metal catalyst used can be either heterogeneous or homogeneous. When hydrogenation of an alkene generates a chiral center, a pair of enantiomeric products is expected to form. However, an enantiomeric excess of one of the products can be facilitated using an enantioselective reaction or an...
Reduction of Benzene to Cyclohexane: Catalytic Hydrogenation
Reduction of Alkynes to cis-Alkenes: Catalytic Hydrogenation
Like alkenes, alkynes can be reduced to alkanes in the presence of transition metal catalysts such as Pt, Pd, or Ni. The reaction involves two sequential syn additions of hydrogen via a cis-alkene intermediate.