Adsorption of Transition-Metal Clusters on Graphene and N-Doped Graphene: A DFT Study

Adsorption of methyl isocyanate on M4 (M=Fe, Ni, and Cu) cluster-decorated graphene and vacancy graphene: a DFT-D2 study

(2020) Jogender et al.   STRUCTURAL CHEMISTRY

Single-Atom Catalysts across the Periodic Table

(2020) Selina K. Kaiser et al.   CHEMICAL REVIEWS

Pd Single‐Atom Catalysts on Nitrogen‐Doped Graphene for the Highly Selective Photothermal Hydrogenation of Acetylene to Ethylene

(2019) Shiqi Zhou et al.   ADVANCED MATERIALS

DFT Study on the Interaction of Subnanometer Cobalt Clusters with Pristine/Defective Graphene

(2019) Nasir Shahzad et al.   BULLETIN OF THE KOREAN CHEMICAL SOCIETY

Hydrogen Spillover to Copper Clusters on Hydroxylated γ-Al2O3

(2018) Gang Feng et al.   Journal of Physical Chemistry C

Dispersion-Corrected Mean-Field Electronic Structure Methods

(2016) Stefan Grimme et al.   CHEMICAL REVIEWS

Active sites of nitrogen-doped carbon materials for oxygen reduction reaction clarified using model catalysts

(2016) D. Guo et al.   SCIENCE

Transition metal adatoms on graphene: A systematic density functional study

(2015) Montserrat Manadé et al.   CARBON

Study of the electronic structure of Ag, Au, Pt and Pd clusters adsorption on graphene and their effect on conductivity

(2015) Roxana Mitzayé Del Castillo et al.   EUROPEAN PHYSICAL JOURNAL B

Ultra-small rhenium clusters supported on graphene

(2015) Orlando Miramontes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Growth morphology and properties of metals on graphene

(2015) Xiaojie Liu et al.   PROGRESS IN SURFACE SCIENCE

Adsorption of Aun (n = 1–4) clusters on Fe3O4(001) B-termination

(2015) Xiaohu Yu et al.   RSC Advances

Structures and magnetic properties of Fe clusters on graphene

(2014) Xiaojie Liu et al.   PHYSICAL REVIEW B

Adsorption of Ni, Pd, Pt, Cu, Ag and Au on the Fe3O4(111) surface

(2014) Xiaohu Yu et al.   SURFACE SCIENCE

Work Function Engineering of Graphene

(2014) Rajni Garg et al.   Nanomaterials

Atomic Structure and Crystalline Order of Graphene-Supported Ir Nanoparticle Lattices

(2013) D. Franz et al.   PHYSICAL REVIEW LETTERS

Magnetic Moment and Anisotropy of Individual Co Atoms on Graphene

(2013) F. Donati et al.   PHYSICAL REVIEW LETTERS

Adsorption and Diffusion of 4d and 5d Transition Metal Adatoms on Graphene/Ru(0001) and the Implications for Cluster Nucleation

(2013) Bradley F. Habenicht et al.   TOPICS IN CATALYSIS

Atomic-Scale Morphology and Electronic Structure of Manganese Atomic Layers Underneath Epitaxial Graphene on SiC(0001)

(2012) Teng Gao et al.   ACS Nano

On the performance of local density approximation in describing the adsorption of electron donating/accepting molecules on graphene

(2012) Yixuan Wang et al.   CHEMICAL PHYSICS

The structural and electronic properties of small osmium clusters (2–14): A density functional theory study

(2012) Keisuke Takahashi et al.   CHEMICAL PHYSICS LETTERS

Exploration of the active center structure of nitrogen-doped graphene-based catalysts for oxygen reduction reaction

(2012) Linfei Lai et al.   Energy & Environmental Science

Magnetic structure variation in manganese-oxide clusters

(2012) Kristen S. Williams et al.   JOURNAL OF CHEMICAL PHYSICS

Atomic-Scale Investigation of Highly Stable Pt Clusters Synthesized on a Graphene Support for Catalytic Applications

(2012) EunKyung Cho et al.   Journal of Physical Chemistry C

Single Gold Atom Adsorption on the Fe3O4(111) Surface

(2012) Xiaohu Yu et al.   Journal of Physical Chemistry C

Density functional study of gold and iron clusters on perfect and defected graphene

(2012) Manoj K. Srivastava et al.   PHYSICAL REVIEW B

Directed assembly of Ru nanoclusters on Ru(0001)-supported graphene: STM studies and atomistic modeling

(2012) Albert K. Engstfeld et al.   PHYSICAL REVIEW B

Review on Recent Progress in Nitrogen-Doped Graphene: Synthesis, Characterization, and Its Potential Applications

(2012) Haibo Wang et al.   ACS Catalysis

Open-Ended, N-Doped Carbon Nanotube-Graphene Hybrid Nanostructures as High-Performance Catalyst Support

(2011) Ruitao Lv et al.   ADVANCED FUNCTIONAL MATERIALS

Metal Nanostructure Formation on Graphene: Weak versus Strong Bonding

(2011) Myron Hupalo et al.   ADVANCED MATERIALS

Preparation and electrochemical characterization of nitrogen doped graphene by microwave as supporting materials for fuel cell catalysts

(2011) Yuchen Xin et al.   ELECTROCHIMICA ACTA

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Small gold clusters on graphene, their mobility and clustering: a DFT study

(2011) Martin Amft et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Adsorption of Cu, Ag, and Au atoms on graphene including van der Waals interactions

(2011) Martin Amft et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Nucleation and growth of monodispersed cobalt nanoclusters on graphene moiré on Ru(0001)

(2011) Q Liao et al.   NANOTECHNOLOGY

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

(2011) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Bonding and charge transfer by metal adatom adsorption on graphene

(2011) Xiaojie Liu et al.   PHYSICAL REVIEW B

Graphene-based materials for catalysis

(2011) Bruno F. Machado et al.   Catalysis Science & Technology

Nucleation and growth of nickel nanoclusters on graphene Moiré on Rh(111)

(2010) M. Sicot et al.   APPLIED PHYSICS LETTERS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Nitrogen-doped graphene and its electrochemical applications

(2010) Yuyan Shao et al.   JOURNAL OF MATERIALS CHEMISTRY

First Principles Study of the Binding of 4d and 5d Transition Metals to Graphene

(2010) V. Zólyomi et al.   Journal of Physical Chemistry C

Trends in the Adsorption of 3d Transition Metal Atoms onto Graphene and Nanotube Surfaces: A DFT Study and Molecular Orbital Analysis

(2010) Hubert Valencia et al.   Journal of Physical Chemistry C

Density functional calculation of transition metal adatom adsorption on graphene

(2010) Leibo Hu et al.   PHYSICA B-CONDENSED MATTER

Identification of the nitrogen species on N-doped graphene layers and Pt/NG composite catalyst for direct methanol fuel cell

(2010) Le-Sheng Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Transition metal adatom and dimer adsorbed on graphene: Induced magnetization and electronic structures

(2010) Chao Cao et al.   PHYSICAL REVIEW B

Theoretical study of the transition from planar to three-dimensional structures of palladium clusters supported on graphene

(2010) I. Cabria et al.   PHYSICAL REVIEW B

Migration of adatom adsorption on graphene using DFT calculation

(2010) K. Nakada et al.   SOLID STATE COMMUNICATIONS

Deposition of metal clusters on single-layer graphene/Ru(0001): Factors that govern cluster growth

(2010) Zihao Zhou et al.   SURFACE SCIENCE

Synthesis, Structure, and Properties of Boron- and Nitrogen-Doped Graphene

(2009) L. S. Panchakarla et al.   ADVANCED MATERIALS

Stability, electronic, and magnetic behaviors of Cu adsorbed graphene: A first-principles study

(2009) M. Wu et al.   APPLIED PHYSICS LETTERS

Graphene−Metal Particle Nanocomposites

(2009) Chao Xu et al.   Journal of Physical Chemistry C

First-principles study of the interaction and charge transfer between graphene and metals

(2009) P. A. Khomyakov et al.   PHYSICAL REVIEW B

Density functional theory study of Fe, Co, and Ni adatoms and dimers adsorbed on graphene

(2009) Harman Johll et al.   PHYSICAL REVIEW B

Nitrogen-Doped Carbon Nanotube Arrays with High Electrocatalytic Activity for Oxygen Reduction

(2009) K. Gong et al.   SCIENCE

Structures of Pt clusters on graphene by first-principles calculations

(2009) K. Okazaki-Maeda et al.   SURFACE SCIENCE

Application of semiempirical long-range dispersion corrections to periodic systems in density functional theory

(2008) Torsten Kerber et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Chemical Functionalization of Graphene with Defects

(2008) D. W. Boukhvalov et al.   NANO LETTERS

First-principles study of metal adatom adsorption on graphene

(2008) Kevin T. Chan et al.   PHYSICAL REVIEW B

Doping Graphene with Metal Contacts

(2008) G. Giovannetti et al.   PHYSICAL REVIEW LETTERS