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	500
Intercalation of Mn in a few layers of NbSe2 by molecular beam epitaxy	31
Hydrogen complexes on single-atom alloys: A combined DFT – Kinetic Monte Carlo study	29
Methanol gas sensing properties of transition metals (V, Cr, and Mn)-doped BC3 flake	25
A DFT study on the structural properties and CO2 electrocatalytic reduction activity of monolayer graphitic carbon nitride supported Ag/Au single atom catalysts	25
Adsorption mechanism of formaldehyde, ammonia and sulfur dioxide gases on inexpensive metal-doped ZnO surface: A DFT study	24
Effect of mixed surface terminations on the work function and quantum capacitance of Sc2CT2 monolayer	20
General hydrogen gas sensing mechanism on SnO2 (110) surface based on DFT simulations	20
Study on the flotation mechanism of cobalt-bearing pyrite: A DFT calculation	19
Electronic and optical properties of Sc2C(OH)2 with phenylsulfonic groups: A first-principles study	19
Interaction between electric dipoles on co-adsorption energy of CO molecules and O atoms on Rh surface	19
Electronic and vibrational spectra of substitutional pair-defects of Boron and Nitrogen atoms in graphene and graphane	18
Editorial Board	17
Editorial Board	16
Atomic-level insights into single-layer Co-promoted MoS2 clusters supported on a rutile TiO2(110) model oxide support	16
Distortion of SiC lattice induced by carbon-coating on (100) and (111) surfaces - ab-initio and molecular dynamics study	15
The reaction of thiols on a model gold catalyst leads to the formation of thiolates capable of self-coupling and of displacing carboxylic acids	15
Editorial Board	15
Copper-phthalocyanine (CuPc) and O, Li and Mn adatoms on graphene substrate: First-principles study of stability, magnetism and electronic properties	15
First-principles investigation of a symmetry incompatible adsorbate-substrate system: PF3 on Cu(001)	15
Editorial Board	15
Anchoring of porphyrins on atomically defined cobalt oxide: In-situ infrared spectroscopy at the electrified solid/liquid interface	15
Reflections on the effect of an external flux in surface physics	13
DFT-based mesoscopic interactions of N adatoms on Cu(100)	13
A mechanistic DFT study of selective ethylene oxidation to ethylene oxide catalyzed by Pd-doped C3N monolayer	13

Theoretical study on adsorption and dissociation of Li3BO3 and LiBO2 molecules on Zr(0 0 0 1)	13
Editorial Board	13
Heterogeneous catalytic reaction of NO2 to HONO on hematite	12
Changes in electronic structure of graphene by adsorption of low melamine coverages	12
Editorial Board	12
Appearance of unidirectional superstructure in silver intercalated 2H-NbSe2	12
Adsorption of β-diketones on a surface of ZnO nanopowder: Dependence of the adsorbate on the diketone structure	12
Editorial Board	12
DFT＋U calculations onU	12
DFT study on TiO2 facet-dependent As(III) oxidation process: Importance of As(IV) species	12
Inverse photoemission of the light actinide metals and dioxides	12
Monte Carlo simulations of the self-assembly of hierarchically organized metal-organic networks on solid surfaces	11
Adsorption and sensing potential of tungsten (W) doped beta tellurene (β-Te) monolayer towards nitrogen oxides: A first principle study	11
A comparative analysis of the vibrational and structural properties of nearly incommensurate overlayer systems	11
Adsorption mechanisms over ZrO2-modified Cu(1 1 1) surface for X (CH3OH, H2O and CO): A DFT+U Study	11
External stress as a way to control Au(111) reconstruction	10
Anchoring of phthalic acid on MgO(100)	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
Hydrogen ion scattering from alkali/graphene surface: Alkali core states effects	10
Complex nature of the interaction of AFM tip with the freshly splitted (010) surface of CdWO4 and ZnWO4 single crystals	10
First-principles investigation of aluminum intercalation in bilayer blue phosphorene for Al-ion battery	10
Boron segregation and effect on hydrogen energetics near tungsten surfaces: A first-principles study	10
Scanning tunneling microscopy of MnO ultrathin films on Au(111)	10
CO adsorption on MnO(100): Experimental benchmarks compared to DFT	10
Comparison of adsorption and reactions of pyrrole on Cu(100) and O/Cu(100)	10
Hydroxylation of an ultrathin Co3O4(111) film on Ir(100) studied by in situ ambient pressure XPS and DFT	9
Electronic band structures of group-IV two-dimensional materials: Spin-orbit coupling and group theoretical analysis	9
Two-dimensional MoSeO/BP heterostructure for superior Z-scheme photocatalytic water splitting	9
Interaction of bimetallic Zn/Au(111) surfaces with O2 or NO2 and formation of ZnOx/Au(111)	9
Coverage-dependent study of nickel tetraphenyl-porphyrin on Au(332) and Au(788)	9
Adsorption and sensing performances of transition metal doped ZnO monolayer for CO and NO: A DFT study	9
Transformation of the InP(001) surface upon annealing in an arsenic flux	9
Fe equilibrium and kinetic segregations of surface/subsurface layers upon annealing Fe on Pt(111) in vacuum/oxygen/hydrogen environment	8
Mechanistic study of CO2 hydrogenation to C1 products on molybdenum step site	8
Adsorption, self-assembly and self-metalation of tetra-cyanophenyl porphyrins on semiconducting CoO(100) films	8
Dechlorination of CDCl3 on Fe(111): Implications for disinfection by-product degradation	8
Adsorption and self-assembly of a mono-cyano Zn-tetraphenylporphyrin derivative on KBr(001) and MgO(001)	8
A study of step defects on NiAl(110) using a curved single crystal surface	8
On-surface stepwise dehalogenative homocoupling of 2,7-dibromotriphenylene on Au(111) surface	8
Au adsorption on stepped Si(hhk)-Au surfaces	8
Influence of morphology and chemical surface composition on electrical conductivity of SiC microspheres	8
The mechanism of catalytic degradation of secnidazole by semiconductor titanium dioxide: A density functional theory study	8
Temperature-dependent friction coefficient on flat graphite plane	8
Surface band structure of the reconstructed Ir(001)-(5	8
Understanding the effects of manganese and zinc promoters on ferrite catalysts for CO2 hydrogenation to hydrocarbons through colloidal nanocrystals	8
One-dimensional structures of three quinone molecules on Au(111)	8
Pb/NiSi2 atomic sandwich on Si(111)	8
LAMMPS molecular dynamics simulation of methane decomposition on nickel thin films at high temperatures	8
Two-dimensional conjugated metal–organic frameworks grown on a MoS2 surface	8
Density functional theory study on the electrocatalytic performance of defected monolayer vanadium diselenide for oxygen evolution and reduction reactions	7

Stability and dissolution of single-crystalline iron oxide thin films in electrochemical environments	7
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	7
Corrigendum to Functionalized Silica Nanoparticles within a Multicomponent Oil Emulsion by molecular dynamic study	7
Surface symmetry effect on the charge transfer at the black, blue, and green phosphorene/graphene interfaces	7
Evolution of the surface morphology of GaSb epitaxial layers deposited by molecular beam epitaxy (MBE) on GaAs (100) substrates	7
Asymmetric dual-metal-hybridization in dual-atom dimers trigger a spin transition for electrochemical degradation from nitrate to ammonia	7
Charge transfer at interfaces of copper clusters on TiO2(110) and SiOx	7
Ab initio thermodynamic and kinetic modeling of molecular adsorption and reaction properties on PuO2(111) surface under exposure to environmental gases	7
Editorial Board	7
A study of Cl adsorption on Pt(111) and Pt(100) using Ab Initio Grand-canonical Monte Carlo	7
VS2/graphene heterostructures as cathode materials for sodium-sulfur batteries: A first-principles study	7
Adsorption of dihalogen molecules X2 (X = F, Cl, Br and I) on the Fe/W(110) substrate	7
Core-level photoelectron spectroscopy study on the buffer-layer formed in approximately atmospheric pressure argon on n-type and semi-insulating SiC(0001)	7
Reactivity of a model SCILL: Influence of co-adsorbed [C2C1Im][OTf] on the dehydrogenation of dimethylamine on Pt(111)	7
Ethylene oxidation on unpromoted silver catalysts: Reaction pathway and selectivity analysis using DFT calculations	7
Role of oxygen vacancies in CO2 methanation over zirconia: A mechanistic DFT and microkinetic study	7
Dopant-sheet interaction and its role in the enhanced chemical activity of doped MoTe2	6
Surface oxidation mechanism of CoCrFeNi high entropy alloy	6
Theoretical insights into CO oxidation activities on CeO2(111) steps	6
Adsorption behaviour of NO, NO2, CO and CS2 molecules on the surface of carbon-doped gallium nitride nanosheet: A DFT study	6
A magnetic map of O/Fe/Mn/Fe(001) multilayer with DFT+U scheme	6
Temperature-dependent XPS studies on Ga-In alloys through the melting-point	6
Fe-Phthalocyanine on Cu(111) and Ag(111): A DFT+vdWs investigation	6
Pd, Ag and Rh doped (8,0) single-walled carbon nanotubes (SWCNTs): A DFT study on furan adsorption and detection	6
Density functional theory study of trends in water dissociation on oxygen-preadsorbed and pure transition metal surfaces	6
A DFT study on the size and defect induced properties of 2H-Au nano surface by small molecules adsorption	6
First-principles study: effect of biaxial strain on the optoelectronic properties of O-doped monolayer GaSe	6
The sensing performance of bilayer β12- and χ3-borophenes for NO molecules: A DFT-NEGF study	5
First principles investigation on adsorption mechanism of As(OH)3 on the kaolinite (001) surface	5
Which crystal structure is present on the surface of Ti2<	5
Formation of SO4H5
Feasibility of Mo atom anchoring in h-BP monolayer for electric reduction of NO molecule	5
Retarded room temperature Hamaker coefficients between bulk elemental metals	5
The effects of chlorine-containing species on cinnabar: A density functional theory investigation into the surface adsorption reactivity of mercury sulfide	5
Electronic and transport properties of Pb-dense reconstructions on Si(100)	5
60 years of surface structure determination	5
Investigation of coverage dependence of the stretching frequency of CO adsorbed on Pd surfaces at low coverage limits	5
Editorial Board	5
Etching Behaviors of Sapphire's C- Plane Cavity	5
Reaction of nitrous oxide and ammonia molecules at 4H-SiC/SiO2 int	5
Editorial Board	5
Gap opening at the Dirac point of graphene on Cu(111): Hybridization versus sublattice symmetry breaking	5
Nonmetal (B, C, N, O, F) doping regulates the electron distribution of monolayer MoS2 for Hg0 adsorption	5
Hydrodynamic fluctuations, diffusion and correlation functions in systems of particles adsorbed on solid surfaces	5
Partition the total energy of Al3Ti to characterize the Al3Ti/Al interface properties: a first-principles study	5
Editorial Board	5
A first-principles and mesoscopic model analysis for pair, trio, and quarto interactions of Au adatoms on Ag(100)	5
Effect of surface on internal structure and apparent lattice parameter of nanocrystalline SiC grains modelled by molecular dynamics simulations	5
First-principles calculations of Mn incorporation into GaAs(110)	5
Significance of different dopamine species as reducing agents of graphene oxide: Fundamental aspects	5
Reaction mechanisms of the initial steps for the oxidation of (0001¯	5
First-principles investigation of defective graphene anchored with small silicon clusters as a potential anode material for lithium-ion batteries	4
Tailoring the redox capabilities of organic ligands for metal-ligand coordination with vanadium single-sites	4
Adsorption of benzene on defective Pt surfaces: A DFT study	4
Surface science studies on electron-induced reactions of NH3 and their perspectives for enhancing nanofabrication processes	4
Growth and electronic structure of the nodal line semimetal in monolayer Cu2Si on Cu(111)	4
Surface Debye temperature determination from LEED: correlation to defects in epitaxial films	4
Infrared Reflection-Absorption Spectroscopy (IRRAS) applied to oxides: Ceria as a case study	4
Understanding the morphology and chemical activity of model ZrOx/Au (111) catalysts for CO2 hydrogenation	4
Finding RHEED conditions sensitive to hydrogen position on Pd(100)	4
Ag growth on the Ag2Bi Rashba alloy	4
Formation of ordered B structure on W(100)	4
Oxidation and corrosion investigation on Ti2AlV (110) surface using first principle approach	4
Nanographene growth from benzene on Pt(111)	4
Editorial Board	4
Impact of Ni doping on the catalytic activity and stability of RuO2 electrocatalyst for the oxygen evolution reaction in acidic media	4
Synthesis and characterization of iron oxide/MIL-101 composite via microwave solvothermal treatment	4
Reconstruction of calcite (10.4) manifests itself in the tip-assisted diffusion of water	4
A novel MoS2/Pd5 nanocluster heterojunction system with improved surface reactivity for efficient gas sensing: 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	4
A DFT+U study on the adsorption of CO, H2S, PH	4
Substitution induced and stress controlled magnetism in 2D pyrene-based carbon nanomaterial	4
Understanding ZnO surface defects from first-principles simulation	4
Designing and optimizing β1-borophene organic gas sensor: A theoretical study	4
Reduction of a two-dimensional crystalline MoO3 monolayer	4
Atomic structure and electron distribution of Co atoms adsorbed on Si(111) surface by NC-AFM/KPFM at 78 K	4
Probing the electrode-liquid interface using operando total-reflection X-ray absorption spectroscopy	4
Diamond surface nano-structures in an oxidizing atmosphere: A first principles study	4
The 7×3	4
A comparative DFT study on NO2 adsorption and sensing activities of pristine, reduced and Pr3+-doped CeO2 (110) surface	4

In air STM observation of Au(111) surface disturbance including Au magic fingers as modified by solvent choice	4
CO and H2 adsorption on Au-Ni bimetallic surfaces: a combined experimental and DFT theoretical study	4
Effect of hydrogen concentration on the friction evolution mechanism of few-layer graphene: A molecular dynamics study in nanoscratch processes	4
Energy alignment manipulation at the C60/TiO2(110) interface using a blanket molecular dipole approach	4
Properties and self-adsorptions for ZrC low-index surfaces: A first-principles study	4
Growth of ultrathin cobalt oxide films on Pd(100): Refined structural model	3
Graphene on Ni surfaces: A personal journey	3
Efficient parameterization of adsorbate–adsorbate interactions on metal surfaces	3
Dual decomposition pathways for L-aspartic acid on Ni(100)	3
Theoretical investigation of NH3 nitridation on Cl-terminated Si(100)-2 × 1 surfaces	3
Editorial Board	3
Tuning the Product Selectivity of Single-Atom Alloys by Active Site Modification	3
Ge(001) surface reconstruction with Sn impurities	3
Editorial Board	3
Surface transformation thermodynamics of alkaline earth carbonates using first-principles calculations	3
Highly sensitive detection of H2	3
DFT Study of adsorption and diffusion of H2O	3
Functionalized silica nanoparticles within a multicomponent oil emulsion by molecular dynamic study	3
Spectroscopic analysis with tender X-rays: SpAnTeX, a new AP-HAXPES end-station at BESSY II	3
Surface facet dependence of Ru and Ru-based alloy oxidation resistance using ab initio thermodynamics calculation	3
Functionalization strategies to facilitate multi-depth, multi-molecule modifications of nanostructured oxides for triggered release applications	3
Theoretical investigation of the surface orientation impact on the hydrogen vacancy formation of MgH2	3
Imaging on surfaces with vibrational sum frequency generation microscopy	3
Editorial Board	3
Comparison of tunneling spectra for normal and charge density wave states in 1T-TiSe2	3
The role of oxygen vacancies on SnO2 surface in reducing cross-sensitivity between ambient humidity and CO: A first principles investigation	3
Density functional theory screening of thiophene adsorbents and study of adsorption mechanism	3
Editorial Board	3
A DFT study of formic acid decomposition on the stoichiometric SnO2 surface as a function of iso-valent doping	3
Measurement of surface segregation via He+ ion scattering in Cu Ag Au1-- composition spread thin films	3
Regulating the redox of a bimetallic catalyst for synchronous enhancement of acrylonitrile conversion and N2 selectivity	3
Sheet doping for improved sensitivity of HCl on MoTe2	3
A comparative analysis of different van der Waals treatments for molecular adsorption on the basal plane of 2H-MoS2	3
Cu-phthalocyanine long-range ordered bulk growth due to the weak interaction with highly oriented pyrolytic graphite substrate	3
Formation of a double-layer Pb reconstruction on the B-segregated Si(111) surface	3
A simulated-TPD study of H2 desorption on metal surfaces	3
Radical-promoted room-temperature terminal alkyne activation on Au(111)	3
Role of facet in the competitive pathway of ethylene epoxidation	3
Structure and reaction pathways of octanoic acid on copper	3
A DFT study on electrocatalytic performance of 12CaO·7Al2O3 (C12A7) with electrolytic LiI applied in DSSCs	3
Analysis of Al adatoms random hopping on Si(100)-c(4 × 2) surface observed by STM at low temperatu	3
CO2 adsorption on a K-promoted MgO surface: A DFT theoretical study	3
Annealing-induced void formation in SiO2 layers on Si substrates: Influence of surface orientation and hydrocarbon exposure	3
Structure determination by low-energy electron diffraction—A roadmap to the future	3
Support-dependent modulation of Pt33 nanoparticles: Insights into oxygen interaction, stability, electronic properties, and geometric structure	3
Optical absorption in the terahertz region in HgTe/HgCd(Mn)Te double quantum well structures with a topological phase and structural inversion asymmetry	3
Electronic work function, surface energy and electronic properties of binary Mg-Y and Mg- Al alloys: A DFT study	3
Steps and catalytic reactions: CO oxidation with preadsorbed O on Rh(553)	3
A DFT investigation on surface and defect modulation of the Co3O4 catalyst for efficient oxygen evolution reaction	3
A DFT study on the adsorption properties of Ti3C2O2 MXene towards SF6 decomposition gases	3
Encapsulated Pd crystals on anatase supports: High precision determination of the titanate overlayer moiré structure	3
Structural analysis and stable length of Au induced nanowires on Ge(001)	3
The mechanism of ethanol steam reforming on Co10|α-Al2O3 (0001) surface: A DFT study	3
Layered Pt-Co alloys: Bulk, surface and nanoparticle analysis, based on DFT	3
ZnO(101	3
Observation of band bending in WTe2 after surface oxidation	3
Sn-mediated transformations on Si(111) surface: Reconstructions, Electromigration, Homoepitaxy	3
Core-level binding energy shifts between interior, terrace and edge atoms in MnO(001) thin films	3
Oxygen induced faceting of Cu(911)	3
Theoretical study on photocatalytic hydrogen generation performance of two-dimensional GaN/ReS2 heterostructure	2
First principles calculation on cohesion properties of PdCu-Mo2C interfaces	2
Correlating structure, self-assembly chemistry and conductivity of trithiocyanuric acid on Au(111)	2
Bilayer-by-bilayer growth of vanadyl phthalocyanine molecules on Bi(111) surface	2
Interaction of CO2 with well-ordered iron sulfide films on Au(111)	2
Effect of tensile strain on photoelectric properties of C-doped SnSe2 system	2
Editorial Board	2
Effect of embedded Cr on the structural phase transition of In/Si(111)4 × 1	2
Ordering of copper phthalocyanine films on functionalized Si(111)	2
Abnormal adsorption of lithium on the graphene surface of graphene/dT(H)-MoS2 heterostructures	2
Adsorption and dissociation mechanism of toluene on Pd (111) and PdO (101) surface: First principle calculation	2
The surface chemistry of cuprous oxide	2
Growth of an Fe buckled honeycomb lattice on Be(0001)	2
The effect of water exposure on FePc thin films grown on bismuth-covered Si(111) surfaces	2
Electronic and magnetic properties of Mn-doped and Mn-X (F, Cl, Br, I) co-doped modulated monolayer SnSe2	2
Adsorption and dissociation of NO2	2
Growth and Ag-encapsulation of Pt islands on Ag(111) at room temperature	2
Asymmetric distortion of orbital hybridization at halogen-doped IrO2 monolayers for acidic water electrolysis	2
Understanding the influence of rare earth yttrium on surface characterizations of orthorhombic α-Mo2C(023) surface: A first-principle calculation approach	2
Surface hydrogenation of oxygen terminated MXenes M2CO2 (M = Ti, V, Nb)	2
Small bimetallic clusters Agn-1M (M = Au, Co, Cu, Ni, Pd, Pt; n = 3, 9, 15): Density functional theory and genetic algorithm	2
Straight sections of step edges on a NiAl(110) curved single crystal surface used to calculate an approximation of step formation energy	2
H2O-based atomic layer deposition mechanism of aluminum oxide using trimethylaluminum	2
Growth and atomic structure of twisted bilayer graphene formed on Ni(111) by segregation	2
Comparing phase sensitive detection and Fourier analysis of modulation excitation spectroscopy data exemplified by Ambient Pressure X-ray Photoelectron Spectroscopy	2
TiO2 anatase and rutile grains and the effect of particle printing on porphyrin adsorption	2
Self-metalation of monophosphonic acid tetraphenylporphyrin on TiO2(110)-(1×1)	2
Interface and surface segregation of germanium in the SiGe semiconductor	2
Density functional theory investigation of As4 adsorption on Ti, V, Cr, Mn-doped graphene	2
Atomic Structures of Single-Layer Nanoislands of Ni, Cu, Rh, Pd, Ag, Ir, Pt, Au Supported on Au(111) from Density Functional Theory Calculations	2
Shuttleworth tension revisited	2
Lateral Distribution of Optical Excitation at Boundaries around Rubrene Islands Visualized by Microspot Two-Photon Photoemission Spectroscopy	2
The sputtering of radiolytic O2 in ion irradiated H2O-ice	2
Strong localization in weakly disordered epitaxial graphene	2
The evolution of model Rh/Fe3O4(001) catalysts in hydrogen environments	2
Nitrogen vacancies in monolayer WSi2N4 for hydrogen evolution reaction: A first-principles study	2