Surface Science

Article	Citations
Tuning of the plasmon resonance location in Au nanostructures coated with a ultrathin film of Al2O3 – Optical measurements and FDTD simulations	415
A DFT study on the size and defect induced properties of 2H-Au nano surface by small molecules adsorption	36
Synchrotron X-ray standing wave Characterization of atomic arrangement at interface between transferred graphene and α-Al2O3(0001)	25
Ab initio thermodynamic and kinetic modeling of molecular adsorption and reaction properties on PuO2(111) surface under exposure to environmental gases	25
Two-dimensional MoSeO/BP heterostructure for superior Z-scheme photocatalytic water splitting	23
Adsorption mechanism of formaldehyde, ammonia and sulfur dioxide gases on inexpensive metal-doped ZnO surface: A DFT study	22
Density functional theory study of trends in water dissociation on oxygen-preadsorbed and pure transition metal surfaces	21
General hydrogen gas sensing mechanism on SnO2 (110) surface based on DFT simulations	19
Effect of mixed surface terminations on the work function and quantum capacitance of Sc2CT2 monolayer	19
Electronic and optical properties of Sc2C(OH)2 with phenylsulfonic groups: A first-principles study	18
Study on the flotation mechanism of cobalt-bearing pyrite: A DFT calculation	18
Interaction between electric dipoles on co-adsorption energy of CO molecules and O atoms on Rh surface	18
Electronic and vibrational spectra of substitutional pair-defects of Boron and Nitrogen atoms in graphene and graphane	16
Editorial Board	15
Surface band structure of the reconstructed Ir(001)-(5	14
Understanding the effects of manganese and zinc promoters on ferrite catalysts for CO2 hydrogenation to hydrocarbons through colloidal nanocrystals	14
Editorial Board	13
Atomic-level insights into single-layer Co-promoted MoS2 clusters supported on a rutile TiO2(110) model oxide support	13
First-principles investigation of a symmetry incompatible adsorbate-substrate system: PF3 on Cu(001)	13
On-surface stepwise dehalogenative homocoupling of 2,7-dibromotriphenylene on Au(111) surface	13
Partition the total energy of Al3Ti to characterize the Al3Ti/Al interface properties: a first-principles study	13
A comparative analysis of the vibrational and structural properties of nearly incommensurate overlayer systems	12
Boron segregation and effect on hydrogen energetics near tungsten surfaces: A first-principles study	12
Dopant-sheet interaction and its role in the enhanced chemical activity of doped MoTe2	12
The reaction of thiols on a model gold catalyst leads to the formation of thiolates capable of self-coupling and of displacing carboxylic acids	12

Adsorption mechanisms over ZrO2-modified Cu(1 1 1) surface for X (CH3OH, H2O and CO): A DFT+U Study	12
Temperature-dependent XPS studies on Ga-In alloys through the melting-point	12
Adsorption and self-assembly of a mono-cyano Zn-tetraphenylporphyrin derivative on KBr(001) and MgO(001)	11
Coverage-dependent study of nickel tetraphenyl-porphyrin on Au(332) and Au(788)	11
Anchoring of porphyrins on atomically defined cobalt oxide: In-situ infrared spectroscopy at the electrified solid/liquid interface	10
Adsorption, self-assembly and self-metalation of tetra-cyanophenyl porphyrins on semiconducting CoO(100) films	10
The mechanism of catalytic degradation of secnidazole by semiconductor titanium dioxide: A density functional theory study	10
Au adsorption on stepped Si(hhk)-Au surfaces	10
Copper-phthalocyanine (CuPc) and O, Li and Mn adatoms on graphene substrate: First-principles study of stability, magnetism and electronic properties	10
Editorial Board	10
Editorial Board	10
A magnetic map of O/Fe/Mn/Fe(001) multilayer with DFT+U scheme	10
Distortion of SiC lattice induced by carbon-coating on (100) and (111) surfaces - ab-initio and molecular dynamics study	10
Selective hydrogenation of acetylene to ethylene: Performance of a Pt monolayer over an α-WC(0001) surface for binding and hydroconversion of acetylene	10
Influence of morphology and chemical surface composition on electrical conductivity of SiC microspheres	9
A mechanistic DFT study of selective ethylene oxidation to ethylene oxide catalyzed by Pd-doped C3N monolayer	9
Dechlorination of CDCl3 on Fe(111): Implications for disinfection by-product degradation	9
Computational molecular design to assist modification of single – walled carbon nanotubes with B, N, Al, Si, P, and S dopant atoms for Cl2 gas sensor application	9
Scanning tunneling microscopy of MnO ultrathin films on Au(111)	9
Theoretical study on adsorption and dissociation of Li3BO3 and LiBO2 molecules on Zr(0 0 0 1)	9
Reflections on the effect of an external flux in surface physics	9
Pb/NiSi2 atomic sandwich on Si(111)	9
Fe equilibrium and kinetic segregations of surface/subsurface layers upon annealing Fe on Pt(111) in vacuum/oxygen/hydrogen environment	9
Surface symmetry effect on the charge transfer at the black, blue, and green phosphorene/graphene interfaces	9
DFT-based mesoscopic interactions of N adatoms on Cu(100)	8
External stress as a way to control Au(111) reconstruction	8
Editorial Board	8
Adsorption of β-diketones on a surface of ZnO nanopowder: Dependence of the adsorbate on the diketone structure	8
CO adsorption on MnO(100): Experimental benchmarks compared to DFT	8
Core-level photoelectron spectroscopy study on the buffer-layer formed in approximately atmospheric pressure argon on n-type and semi-insulating SiC(0001)	8
Temperature-dependent friction coefficient on flat graphite plane	8
Tuning the Fermi surface of In/Si(111)-(7×	8
Hydrogen ion scattering from alkali/graphene surface: Alkali core states effects	8
Role of oxygen vacancies in CO2 methanation over zirconia: A mechanistic DFT and microkinetic study	8
Surface oxidation mechanism of CoCrFeNi high entropy alloy	8
Complex nature of the interaction of AFM tip with the freshly splitted (010) surface of CdWO4 and ZnWO4 single crystals	8
One-dimensional structures of three quinone molecules on Au(111)	8
Comparison of adsorption and reactions of pyrrole on Cu(100) and O/Cu(100)	8
Charge transfer at interfaces of copper clusters on TiO2(110) and SiOx	8
Reactivity of a model SCILL: Influence of co-adsorbed [C2C1Im][OTf] on the dehydrogenation of dimethylamine on Pt(111)	8
Monte Carlo simulations of the self-assembly of hierarchically organized metal-organic networks on solid surfaces	7
Ethylene oxidation on unpromoted silver catalysts: Reaction pathway and selectivity analysis using DFT calculations	7
Inverse photoemission of the light actinide metals and dioxides	7
LAMMPS molecular dynamics simulation of methane decomposition on nickel thin films at high temperatures	7
Editorial Board	7
Methanol gas sensing properties of transition metals (V, Cr, and Mn)-doped BC3 flake	7
Anchoring of phthalic acid on MgO(100)	7
DFT study on TiO2 facet-dependent As(III) oxidation process: Importance of As(IV) species	7
Appearance of unidirectional superstructure in silver intercalated 2H-NbSe2	7
DFT＋U calculations onU	7

Asymmetric dual-metal-hybridization in dual-atom dimers trigger a spin transition for electrochemical degradation from nitrate to ammonia	7
60 years of surface structure determination	7
Adsorption of dihalogen molecules X2 (X = F, Cl, Br and I) on the Fe/W(110) substrate	7
Mechanistic study of CO2 hydrogenation to C1 products on molybdenum step site	7
Fe-Phthalocyanine on Cu(111) and Ag(111): A DFT+vdWs investigation	7
Changes in electronic structure of graphene by adsorption of low melamine coverages	6
Theoretical study of the oxygen adsorption energy for the supported Pt cluster, focused on the electronic metal-support interaction	6
Evolution of the surface morphology of GaSb epitaxial layers deposited by molecular beam epitaxy (MBE) on GaAs (100) substrates	6
Two-dimensional conjugated metal–organic frameworks grown on a MoS2 surface	6
Transformation of the InP(001) surface upon annealing in an arsenic flux	6
Adsorption behaviour of NO, NO2, CO and CS2 molecules on the surface of carbon-doped gallium nitride nanosheet: A DFT study	6
Stability and dissolution of single-crystalline iron oxide thin films in electrochemical environments	6
Interaction of bimetallic Zn/Au(111) surfaces with O2 or NO2 and formation of ZnOx/Au(111)	6
Heterogeneous catalytic reaction of NO2 to HONO on hematite	6
Theoretical insights into CO oxidation activities on CeO2(111) steps	6
A study of step defects on NiAl(110) using a curved single crystal surface	6
Pd, Ag and Rh doped (8,0) single-walled carbon nanotubes (SWCNTs): A DFT study on furan adsorption and detection	6
Editorial Board	6
First-principles investigation of aluminum intercalation in bilayer blue phosphorene for Al-ion battery	6
Hydroxylation of an ultrathin Co3O4(111) film on Ir(100) studied by in situ ambient pressure XPS and DFT	6
Corrigendum to Functionalized Silica Nanoparticles within a Multicomponent Oil Emulsion by molecular dynamic study	6
Adsorption and sensing potential of tungsten (W) doped beta tellurene (β-Te) monolayer towards nitrogen oxides: A first principle study	6
Cu-phthalocyanine long-range ordered bulk growth due to the weak interaction with highly oriented pyrolytic graphite substrate	5
A first-principles and mesoscopic model analysis for pair, trio, and quarto interactions of Au adatoms on Ag(100)	5
Properties and self-adsorptions for ZrC low-index surfaces: A first-principles study	5
Formation of SO4H5
Effect of surface on internal structure and apparent lattice parameter of nanocrystalline SiC grains modelled by molecular dynamics simulations	5
Editorial Board	5
Electronic band structures of group-IV two-dimensional materials: Spin-orbit coupling and group theoretical analysis	5
VS2/graphene heterostructures as cathode materials for sodium-sulfur batteries: A first-principles study	5
Editorial Board	5
Surface facet dependence of Ru and Ru-based alloy oxidation resistance using ab initio thermodynamics calculation	5
Formation of a double-layer Pb reconstruction on the B-segregated Si(111) surface	5
Etching Behaviors of Sapphire's C- Plane Cavity	5
Editorial Board	5
First principles investigation on adsorption mechanism of As(OH)3 on the kaolinite (001) surface	5
Editorial Board	5
A study of Cl adsorption on Pt(111) and Pt(100) using Ab Initio Grand-canonical Monte Carlo	5
Tuning the Product Selectivity of Single-Atom Alloys by Active Site Modification	5
Radical-promoted room-temperature terminal alkyne activation on Au(111)	5
Highly sensitive detection of H2	5
Electronic and transport properties of Pb-dense reconstructions on Si(100)	5
Hydrodynamic fluctuations, diffusion and correlation functions in systems of particles adsorbed on solid surfaces	5
Gap opening at the Dirac point of graphene on Cu(111): Hybridization versus sublattice symmetry breaking	5
Adsorption and sensing performances of transition metal doped ZnO monolayer for CO and NO: A DFT study	5
Finding RHEED conditions sensitive to hydrogen position on Pd(100)	4
Which crystal structure is present on the surface of Ti2<	4
Sn-mediated transformations on Si(111) surface: Reconstructions, Electromigration, Homoepitaxy	4
Oxygen induced faceting of Cu(911)	4
Steps and catalytic reactions: CO oxidation with preadsorbed O on Rh(553)	4
Substitution induced and stress controlled magnetism in 2D pyrene-based carbon nanomaterial	4
Manifestation of Onsager’s off-diagonal fluxes in diffusion of coadsorbed particles	4
Encapsulated Pd crystals on anatase supports: High precision determination of the titanate overlayer moiré structure	4
Retarded room temperature Hamaker coefficients between bulk elemental metals	4
First-principles calculations of Mn incorporation into GaAs(110)	4
The 7×3	4
Ge(001) surface reconstruction with Sn impurities	4
Ag growth on the Ag2Bi Rashba alloy	4
Annealing-induced void formation in SiO2 layers on Si substrates: Influence of surface orientation and hydrocarbon exposure	4
Editorial Board	4
Role of facet in the competitive pathway of ethylene epoxidation	4
Mesoscopic self-ordering in oxygen doped Ce films adsorbed on Mo(112)	4
Energy alignment manipulation at the C60/TiO2(110) interface using a blanket molecular dipole approach	4
Reaction of nitrous oxide and ammonia molecules at 4H-SiC/SiO2 int	4
Comparison of tunneling spectra for normal and charge density wave states in 1T-TiSe2	4
Feasibility of Mo atom anchoring in h-BP monolayer for electric reduction of NO molecule	4
A DFT study of formic acid decomposition on the stoichiometric SnO2 surface as a function of iso-valent doping	4
Tailoring the redox capabilities of organic ligands for metal-ligand coordination with vanadium single-sites	4
Structure and reaction pathways of octanoic acid on copper	4
Synthesis and characterization of iron oxide/MIL-101 composite via microwave solvothermal treatment	4
The mechanism of ethanol steam reforming on Co10|α-Al2O3 (0001) surface: A DFT study	4
Nitrogen, oxygen, and hydrogen bonding and thermal stability of ambient exposed nitrogen-terminated H-diamond (111) surfaces studied by XPS and HREELS	3
ZnO(101	3
Significance of different dopamine species as reducing agents of graphene oxide: Fundamental aspects	3
Oxidation and corrosion investigation on Ti2AlV (110) surface using first principle approach	3
Reaction mechanisms of the initial steps for the oxidation of (0001¯	3
Surface structure characterization of a (√5  ×  √5)-R26.6° reconstruction of strontium titanate (001) by X-ray photoelectron diffraction	3
Probing the electrode-liquid interface using operando total-reflection X-ray absorption spectroscopy	3
Theoretical study of CO2 hydrogenation to methanol on modified Au/In2O3 catalysts: Effects of hydrogen spillover and activation energy prediction for hydrogen transfer	3
Step by step rare-earth catalyzed SiOx annealing and simultaneous formation of Europium- silicide by low coverage of Eu doped Gd2O3 nanoparticles	3

A novel MoS2/Pd5 nanocluster heterojunction system with improved surface reactivity for efficient gas sensing: A DFT study	3
A DFT study on electrocatalytic performance of 12CaO·7Al2O3 (C12A7) with electrolytic LiI applied in DSSCs	3
First-principles investigation of defective graphene anchored with small silicon clusters as a potential anode material for lithium-ion batteries	3
Atomic structure and electron distribution of Co atoms adsorbed on Si(111) surface by NC-AFM/KPFM at 78 K	3
Surface transformation thermodynamics of alkaline earth carbonates using first-principles calculations	3
In air STM observation of Au(111) surface disturbance including Au magic fingers as modified by solvent choice	3
A comparative DFT study on NO2 adsorption and sensing activities of pristine, reduced and Pr3+-doped CeO2 (110) surface	3
Designing and optimizing β1-borophene organic gas sensor: A theoretical study	3
Growth of ultrathin cobalt oxide films on Pd(100): Refined structural model	3
Self-organization of CoPc-F16CuPc mixture with non-equal composition on Ag(100): From sub-monolayer to monolayer coverage	3
Formation of ordered B structure on W(100)	3
DFT Study of adsorption and diffusion of H2O	3
Electronic work function, surface energy and electronic properties of binary Mg-Y and Mg- Al alloys: A DFT study	3
Abnormal adsorption of lithium on the graphene surface of graphene/dT(H)-MoS2 heterostructures	3
Analysis of Al adatoms random hopping on Si(100)-c(4 × 2) surface observed by STM at low temperatu	3
Understanding the influence of rare earth yttrium on surface characterizations of orthorhombic α-Mo2C(023) surface: A first-principle calculation approach	3
Understanding ZnO surface defects from first-principles simulation	3
Infrared Reflection-Absorption Spectroscopy (IRRAS) applied to oxides: Ceria as a case study	3
Functionalization strategies to facilitate multi-depth, multi-molecule modifications of nanostructured oxides for triggered release applications	3
Growth and electronic structure of the nodal line semimetal in monolayer Cu2Si on Cu(111)	3
Sheet doping for improved sensitivity of HCl on MoTe2	3
Functionalized silica nanoparticles within a multicomponent oil emulsion by molecular dynamic study	3
Nonmetal (B, C, N, O, F) doping regulates the electron distribution of monolayer MoS2 for Hg0 adsorption	3
The effects of chlorine-containing species on cinnabar: A density functional theory investigation into the surface adsorption reactivity of mercury sulfide	3
Surface science studies on electron-induced reactions of NH3 and their perspectives for enhancing nanofabrication processes	3
Imaging on surfaces with vibrational sum frequency generation microscopy	3
Understanding the morphology and chemical activity of model ZrOx/Au (111) catalysts for CO2 hydrogenation	3
Surface Debye temperature determination from LEED: correlation to defects in epitaxial films	3
Investigation of coverage dependence of the stretching frequency of CO adsorbed on Pd surfaces at low coverage limits	3
A DFT study on the adsorption properties of Ti3C2O2 MXene towards SF6 decomposition gases	3
CO and H2 adsorption on Au-Ni bimetallic surfaces: a combined experimental and DFT theoretical study	3
Adsorption of benzene on defective Pt surfaces: A DFT study	3
Core-level binding energy shifts between interior, terrace and edge atoms in MnO(001) thin films	3
The role of oxygen vacancies on SnO2 surface in reducing cross-sensitivity between ambient humidity and CO: A first principles investigation	3
Dual decomposition pathways for L-aspartic acid on Ni(100)	3
Nitrogen vacancies in monolayer WSi2N4 for hydrogen evolution reaction: A first-principles study	3
Spectroscopic analysis with tender X-rays: SpAnTeX, a new AP-HAXPES end-station at BESSY II	3
Observation of band bending in WTe2 after surface oxidation	3
A simulated-TPD study of H2 desorption on metal surfaces	3
Layered Pt-Co alloys: Bulk, surface and nanoparticle analysis, based on DFT	3
A DFT+U study on the adsorption of CO, H2S, PH	3
Nanographene growth from benzene on Pt(111)	3
CO2 adsorption on a K-promoted MgO surface: A DFT theoretical study	3
Reconstruction of calcite (10.4) manifests itself in the tip-assisted diffusion of water	3
Reduction of a two-dimensional crystalline MoO3 monolayer	3
Effect of hydrogen concentration on the friction evolution mechanism of few-layer graphene: A molecular dynamics study in nanoscratch processes	3
Theoretical investigation of the surface orientation impact on the hydrogen vacancy formation of MgH2	3