125 citations · 413 across the 12 of their papers we have counts for
12 papers
Oxygen Reduction Reaction on Single-Atom Catalysts From Density Functional Theory Calculations Combined with an Implicit Solvation Model
Azim Fitri Zainul Abidin, Ikutaro Hamada
We present a density functional theory study of the oxygen reduction reaction (ORR) on a single atom catalyst embedded in graphene, namely, TM-N-C (TM = Fe and Co), using the…
Hydrogen-Induced Metal-Insulator Transition Accompanied by Inter-Layer Charge Ordering in SmNiO
Kunihiko Yamauchi, Ikutaro Hamada
The microscopic mechanism of the hydrogen-induced metal-insulator transition in SmNiO is clarified by means of density-functional theory with the Hubbard U correction. While 10…
Charging/discharging mechanism in Mg3Bi2 anode for Mg-ion batteries; The role of the spin-orbit coupling
M. Hussein N. Assadi, Christopher J. Kirkham, Ikutaro Hamada +1
Using density functional calculations, we examine insertion/extraction of Mg ions in Mg3Bi2, an interesting Mg-ion battery anode. We found that a (1 1 0) facet is the most stable t…
Comparative density functional theory study for predicting oxygen reduction activity of single-atom catalyst
Azim Fitri Zainul Abidin, Ikutaro Hamada
It has been well established that nitrogen coordinated transition metal, TM-N-C (TMFe and Co) moieties, are responsible for the higher catalytic activity for the electroch…
Interaction of water with nitrogen-doped graphene
Azim Fitri Zainul Abidin, Ikutaro Hamada
We have studied the interaction of water and graphene doped with nitrogen in different configurations, namely, graphitic and pyridinic nitrogen, by means of the van der Waals densi…
Quantum Nuclei at Weakly Bonded Interfaces: The Case of Cyclohexane on Rh(111)
Karen Fidanyan, Ikutaro Hamada, Mariana Rossi
The electronic properties of interfaces can depend on their isotopic constitution. One known case is that of cyclohexane physisorbed on Rh(111), in which isotope effects have been…
Terahertz dynamics of electron-vibron coupling in single molecules with tunable electrostatic potential
Shaoqing Du, Kenji Yoshida, Ya Zhang +2
Clarifying electronic and vibronic properties at individual molecule level provides key insights to future chemistry, nanoelectronics, and quantum information technologies. The sin…
Origins of the structural phase transitions in MoTe and WTe
Hyun-Jung Kim, Seoung-Hun Kang, Ikutaro Hamada +1
Layered transition metal dichalcogenides MoTe and WTe share almost similar lattice constants as well as topological electronic properties except their structural phase tran…
Self-consistent van der Waals density functional study of benzene adsorption on Si(100)
Yuji Hamamoto, Ikutaro Hamada, Kouji Inagaki +1
The adsorption of benzene on the Si(100) surface is studied theoretically using the self-consistent van der Waals density functional (vdW-DF) method. The adsorption energies of two…
Tuning the van der Waals Interaction of Graphene with Molecules via Doping
Felix Huttmann, Antonio J. Martínez-Galera, Vasile Caciuc +7
We use scanning tunneling microscopy to visualize and thermal desorption spectroscopy to quantitatively measure that the binding of naphthalene molecules to graphene (Gr), a case o…
Improving the Description of Nonmagnetic and Magnetic Molecular Crystals via the van der Waals Density Functional
Masao Obata, Makoto Nakamura, Ikutaro Hamada +1
We have derived and implemented a stress tensor formulation for the van derWaals density functional (vdW-DF) with spin-polarization-dependent gradient correction (GC) recently prop…
Implementation of van der Waals Density Functional Approach to the Spin-Polarized System: Interaction Potential between Oxygen Molecules
Masao Obata, Makoto Nakamura, Ikutaro Hamada +1
We propose a practical approach to spin-polarized systems within the van der Waals density functional (vdW-DF). The method was applied to a gas phase oxygen molecule and a parallel…