Surface Science

Papers
(The TQCC of Surface Science is 4. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2021-08-01 to 2025-08-01.)
ArticleCitations
Editorial Board632
Transformation of the InP(001) surface upon annealing in an arsenic flux36
Core-level photoelectron spectroscopy study on the buffer-layer formed in approximately atmospheric pressure argon on n-type and semi-insulating SiC(0001)32
Temperature-dependent friction coefficient on flat graphite plane29
Adsorption of dihalogen molecules X2 (X = F, Cl, Br and I) on the Fe/W(110) substrate28
Theoretical insights into CO oxidation activities on CeO2(111) steps27
Editorial Board24
Methanol adsorption and dissociation on GaP(110) studied by ambient pressure X-ray photoelectron spectroscopy23
Study on the flotation mechanism of cobalt-bearing pyrite: A DFT calculation20
Interaction between electric dipoles on co-adsorption energy of CO molecules and O atoms on Rh surface20
LAMMPS molecular dynamics simulation of methane decomposition on nickel thin films at high temperatures19
Understanding the effects of manganese and zinc promoters on ferrite catalysts for CO2 hydrogenation to hydrocarbons through colloidal nanocrystals19
Pd, Ag and Rh doped (8,0) single-walled carbon nanotubes (SWCNTs): A DFT study on furan adsorption and detection18
Electronic band structures of group-IV two-dimensional materials: Spin-orbit coupling and group theoretical analysis18
Adsorption, self-assembly and self-metalation of tetra-cyanophenyl porphyrins on semiconducting CoO(100) films18
Editorial Board17
DFT Study of adsorption and diffusion of H2O17
ZnO(10117
Effects of co-adsorbed water on different bond cleavages involved in acetic acid decomposition on Pt (111)16
Surface science studies on electron-induced reactions of NH3 and their perspectives for enhancing nanofabrication processes16
A simulated-TPD study of H2 desorption on metal surfaces15
Surface Debye temperature determination from LEED: correlation to defects in epitaxial films15
A first-principles and mesoscopic model analysis for pair, trio, and quarto interactions of Au adatoms on Ag(100)15
Reconstruction of calcite (10.4) manifests itself in the tip-assisted diffusion of water15
Which crystal structure is present on the surface of Ti2<15
Nonmetal (B, C, N, O, F) doping regulates the electron distribution of monolayer MoS2 for Hg0 adsorption14
ReaxFF MD simulation on the deterioration of Fe2O3 passivation film in the hydrochloric acid coupled with mechanical processing14
Ordering of copper phthalocyanine films on functionalized Si(111)14
Adsorption of benzene on defective Pt surfaces: A DFT study14
Atomic structure and peculiarities of the electronic properties of Br layers on Ag(111) at different coverages14
Structural investigation of flat overlayer and surface alloy of Sn on Mo(110)14
Editorial Board14
A comparative analysis of different van der Waals treatments for molecular adsorption on the basal plane of 2H-MoS214
Study on the relationship between Fe3O4 fouling and NiFe2O4 oxide layer in the secondary circuit of nuclear steam generator14
Interaction of CO2 with well-ordered iron sulfide films on Au(111)13
Electronic and magnetic properties of Mn-doped and Mn-X (F, Cl, Br, I) co-doped modulated monolayer SnSe213
Epitaxial fabrication of topological Bi-Sb alloy films by surface alloying of Sb nanofilms12
Editorial Board12
Editorial Board12
Adsorbate-induced effects on the H− ion collisions with Na/Ag(111) and K/Ag(111) surfaces12
Revealing the H-bonding nature of water bilayers on Au(111)11
Editorial Board11
Adsorption and disproportionation of carbon monoxide on faceted-gold surfaces and edges11
Scanning tunneling microscopy and spectroscopy of NiTe211
The CO oxidation on Mn atom embedded in N vacancy of C3N monolayer: A DFT-D study11
The adsorption and XPS of triphenylamine-based organic dye molecules on rutile TiO2(110) prepared by UHV-compatible electrospray deposition11
Interfacial molecular structure and orientation evolution of the polystyrene under confinement during annealing revealed by sum frequency generation vibrational spectroscopy11
Theoretical study on surface stability, distortion and oxygen adsorption behavior of TiZrHfNb high entropy alloys11
Bismuth as a buffer layer for metal contact with silicon carbide studied by In situ photoelectron spectroscopy11
Effect of single atom Platinum (Pt) doping and facet dependent on the electronic structure and light absorption of Lanthanum Titanium Oxide (La2Ti2O7): A Density Functional Theory study10
Theoretical study on the formation of diamond germanium vacancy color center10
The study of water wettability on solid surfaces by molecular dynamics simulation10
Investigation of (001), (010), and (100) surface termination and surface energies of the Zintl Ca5Ga2Sb610
Desorption activation energy of hydrogen from the Si (111)1x1: H surface studied by optical sum frequency generation and second harmonic generation10
Surface grain orientation mapping using grazing incidence X-ray diffraction10
Transforming the electronic properties of phosphorene through charge transfer superatomic doping9
Rationalizing the “anomalous” electrochemical Stark shift of CO at Pt(111) through vibrational spectroscopy and density-functional theory calculations9
First principles modeling of CO2 adsorption on (100), (010), and (001) surfaces of wollastonite for applications in enhanced rock weathering9
Growth kinetics of a perfectly flat Bi(110) film during low-temperature deposition and subsequent annealing9
Preface9
Modeling the phase boundaries in Cu(100)-(2√2 × √2)R45°-O missing row reconstruction (MRR) structure9
In-situ near-ambient-pressure photoelectron spectroscopy investigations of high-work-function MoO3 on 4H-SiC(0001)9
An STM study on the diffusion of O atoms on a CO-covered Ru(0001) surface—The role of domain boundaries9
Adsorption of trimethylaluminum on period 4 and 5 transition metal surfaces9
Theoretical evaluation of M/H-magadiite and Al modified M/H-[Al]-magadiites single-atom catalysts (M = Ag, Au, Pd, and Pt)9
A density functional theory study of thiophene and pyridine adsorption on Pt/Rh-doped Cu (100) surface9
Reactivity of graphene-supported Co clusters9
Adsorption behaviour of CF4 and COF2 gas on the GaN monolayer doped with Pt catalytic: A first-principles study9
Preface - Young Investigator Special issue 20229
Observing an ordered surface phase by B deposition on Cu(110)8
First-principles study of NO adsorption on defective hexagonal boron nitride monolayer8
“Single-atom” catalysis: An opportunity for surface science8
Formation of germanene with free-standing lattice constant8
Corrigendum to Functionalized Silica Nanoparticles within a Multicomponent Oil Emulsion by molecular dynamic study8
Coverage-dependent study of nickel tetraphenyl-porphyrin on Au(332) and Au(788)8
The rise of electrochemical surface science: From in situ interface structure to operando dynamics8
Self-assembled and crystalline films of rubrene grown on Cd(0001) surface8
The effect of biaxial strain on the optoelectronic properties of a single-layer 2H-GaS system with S vacancies8
Strain effects on the adsorption behavior of PtS2 monolayer as anchoring material for lithium-sulfur batteries: A DFT study8
Ab initio thermodynamic and kinetic modeling of molecular adsorption and reaction properties on PuO2(111) surface under exposure to environmental gases8
Adsorption behavior of Cl2 on TiC0.89O0.11(001) surface based on the first principle calculation8
Adsorption and reaction of an alkyne molecule on diverse oxygen-reconstructed Cu(110) surfaces8
Preface - Young Investigator 20238
Theoretical study on the effects of alloying elements on oxygen-adsorption properties of the Ti2AlNb surface8
Hydrogen complexes on single-atom alloys: A combined DFT – Kinetic Monte Carlo study8
Au adsorption on stepped Si(hhk)-Au surfaces8
Modeling the self-assembly of L-cysteine molecules on the Au(111) surface: A lattice model approach7
Scanning tunneling microscopy of MnO ultrathin films on Au(111)7
Role of oxygen vacancies in CO2 methanation over zirconia: A mechanistic DFT and microkinetic study7
Pb/NiSi2 atomic sandwich on Si(111)7
Selective hydrogenation of acetylene to ethylene: Performance of a Pt monolayer over an α-WC(0001) surface for binding and hydroconversion of acetylene7
The mechanism of catalytic degradation of secnidazole by semiconductor titanium dioxide: A density functional theory study7
On-surface stepwise dehalogenative homocoupling of 2,7-dibromotriphenylene on Au(111) surface7
DFT-based mesoscopic interactions of N adatoms on Cu(100)7
Adsorption and sensing performances of transition metal doped ZnO monolayer for CO and NO: A DFT study7
Theoretical investigation of NH3 nitridation on Cl-terminated Si(100)-2 × 1 surfaces7
Dual decomposition pathways for L-aspartic acid on Ni(100)7
Charge transfer at interfaces of copper clusters on TiO2(110) and SiOx7
Anchoring of phthalic acid on MgO(100)7
Adsorption mechanisms over ZrO2-modified Cu(1 1 1) surface for X (CH3OH, H2O and CO): A DFT+U Study7
Reactivity of a model SCILL: Influence of co-adsorbed [C2C1Im][OTf] on the dehydrogenation of dimethylamine on Pt(111)7
Heterogeneous catalytic reaction of NO2 to HONO on hematite7
Editorial Board7
Stability and dissolution of single-crystalline iron oxide thin films in electrochemical environments7
Significance of different dopamine species as reducing agents of graphene oxide: Fundamental aspects6
First-principles calculations of Mn incorporation into GaAs(110)6
Properties and self-adsorptions for ZrC low-index surfaces: A first-principles study6
Effect of hydrogen concentration on the friction evolution mechanism of few-layer graphene: A molecular dynamics study in nanoscratch processes6
Theoretical study of gas-sensitive properties of O+Pd13 clusters6
Growth and atomic structure of twisted bilayer graphene formed on Ni(111) by segregation6
Oxygen induced faceting of Cu(911)6
Functionalized silica nanoparticles within a multicomponent oil emulsion by molecular dynamic study6
Effect of surface on internal structure and apparent lattice parameter of nanocrystalline SiC grains modelled by molecular dynamics simulations6
Understanding ZnO surface defects from first-principles simulation6
Sheet doping for improved sensitivity of HCl on MoTe26
H2O-based atomic layer deposition mechanism of aluminum oxide using trimethylaluminum6
Surface transformation thermodynamics of alkaline earth carbonates using first-principles calculations6
The effects of chlorine-containing species on cinnabar: A density functional theory investigation into the surface adsorption reactivity of mercury sulfide6
Investigation of coverage dependence of the stretching frequency of CO adsorbed on Pd surfaces at low coverage limits6
Ag growth on the Ag2Bi Rashba alloy6
CO2 adsorption on a K-promoted MgO surface: A DFT theoretical study6
Bilayer-by-bilayer growth of vanadyl phthalocyanine molecules on Bi(111) surface6
The evolution of model Rh/Fe3O4(001) catalysts in hydrogen environments5
Enhanced OER activity of FePc molecule by substrate effects: A first principles study5
Functionalized semiconducting carbon nanotube arrays for gas phase explosives detection5
Surface functionalization of polypropylene nanoparticles in a pulsed low pressure air plasma discharge5
Simulation of metal-supported metal-Nanoislands: A comparison of DFT methods5
DFT study of electronic properties of N-doped ZnO and ZnO/Cu(111) bilayer films5
Boron nanostructure formation on Mo(112) surface5
Growth and Ag-encapsulation of Pt islands on Ag(111) at room temperature5
Adsorption of noble fission gas atoms Xe and Kr on Ti- and V-based bare MXenes: An ab-initio DFT investigation5
The investigation of initial decomposition paths of methyltrichlorosilane on (0001) and (00015
A first principles analysis of oxidation in titanium alloys with aluminum and vanadium5
Tuning electronic and optical properties of bismuth monolayers by molecular adsorption5
Friction characteristics in graphene/MoS2 heterojunction5
Adsorption of organic molecules on titania: The advantages of using bond orders to gauge interaction strength5
Growth of an Fe buckled honeycomb lattice on Be(0001)5
Comparison of different approaches to texturing monocrystalline silicon wafers for solar cell applications5
Renewable adsorption/desorption of sarin on TM-doped CNTs: First principle calculations5
A type-II two-dimensional Blue-P/Al2SO van der Waals heterostructure with the potential for photovoltaics and photocatalysis applications5
Adsorption and self-assembly of hexa-tert-butyl-hexa-peri-hexabenzocoronene on the si(111)-35
Erratum to “Reactivity of graphene-supported Co clusters”5
Straight sections of step edges on a NiAl(110) curved single crystal surface used to calculate an approximation of step formation energy5
Synthesis of Van der Waals stretched antimonene via remote epitaxy4
Kinetics and the crystallographic structure of bismuth during liquefaction and solidification on an insulating substrate4
Atomic-level insights into single-layer Co-promoted MoS2 clusters supported on a rutile TiO2(110) model oxide support4
Bandgap reduction at wrinkles on the cleavage surfaces of GeSe single crystals4
Electronic and vibrational spectra of substitutional pair-defects of Boron and Nitrogen atoms in graphene and graphane4
Geometric effect of high-resolution electron energy loss spectroscopy on the identification of plasmons: An example of graphene4
A comparative analysis of the vibrational and structural properties of nearly incommensurate overlayer systems4
Corrigendum to “Electronic band structures of group-IV two-dimensional materials: Spin-orbit coupling and group theoretical analysis” [Surface Science 714 (2021) 121917]4
Insight into the effect of alloying on the adsorption of benzene on Ag(100) surface: DFT calculations4
Possibility of chemisorption for benzene on stepped surface of coinage metals4
Water activation and reaction with ethane to form CO2(g) and H2(g) on a Mn/Au surface4
Editorial Board4
Imaging three phases of iodine on Ag (111) using low-temperature scanning tunneling microscopy4
Electronic fingerprints for diverse interactions of methanol with various Zn-based systems4
Exploring the atomic-scale dynamics of Fe3O4(001) at catalytically relevant temperatures using FastSTM4
DFT study on TiO2 facet-dependent As(III) oxidation process: Importance of As(IV) species4
Quantum engineering the adsorption behavior and sensitivity of GaNNs toward CO gas by hetero metal CrM-GaNNSs (M = Mn, Fe, Co, Cu and Zn) co-doping: a D-PBE/DNP approach4
Theoretical study on adsorption and dissociation of Li3BO3 and LiBO2 molecules on Zr(0 0 0 1)4
Theoretical computation of the phononic vibrational dynamics of Au3Pd, AuPd, and AuPd3 nanostructures at the [AunPdm]/Au(110) bimetallic ordered surface alloy systems4
Methanol gas sensing properties of transition metals (V, Cr, and Mn)-doped BC3 flake4
CO–induced roughening of Cu(111): formation and detection of reactive nanoclusters on metal surfaces4
External stress as a way to control Au(111) reconstruction4
Adsorption and dissociation of Cl2 on CuO(111) surface with first-principles study4
The type-II PtSe2/WS2 van der Waals heterostructure: A high efficiency water-splitting photocatalyst4
Structural, magneto-electronic, and electric transport properties of pentagonal PdSe4
Alteration of the inter-chain distance between Au atomic wires on Si(111) induced by Tl adsorption4
Editorial Board4
Local effects during ion scattering on adsorbate-covered surfaces4
STM study of surface restructuring of oxidized Cu(100)4
DFT study of small Re-Pt clusters supported on γ-Al2O34
Fe-Phthalocyanine on Cu(111) and Ag(111): A DFT+vdWs investigation4
The extended Ising model Hamiltonian for order-disorder phase transition on the clean Si (001) surface4
Ligand-functionalized surfaces for chemoselective heterogeneous catalysis4
Single atom alloys 2.0: Exploiting undercoordination for stronger dissociative CH4 chemisorption4
Editorial Board4
SIMS studies of hydrogen interaction with the TiFe alloy surface: hydrogen influence on secondary ion yields4
The reaction of thiols on a model gold catalyst leads to the formation of thiolates capable of self-coupling and of displacing carboxylic acids4
Elemental Distribution and Melting Characteristics of FeNi nanoparticles on W(110) surfaces4
Epitaxial growth of highly-aligned MoS2 on c-plane sapphire4
Systematic computational study of oxide adsorption properties for applications in photocatalytic CO2 reduction4
Editorial Board4
Interaction of bimetallic Zn/Au(111) surfaces with O2 or NO2 and formation of ZnOx/Au(111)4
Adhesion properties of the B- and N-doped graphene/Fe(110) interface4
First-principles calculation of the resistance to lead-bismuth eutectic corrosion on Fe (111) surface of austenitic stainless steel4
0.0642409324646