Surface Science

Article	Citations
Adsorption, self-assembly and self-metalation of tetra-cyanophenyl porphyrins on semiconducting CoO(100) films	551
Pd, Ag and Rh doped (8,0) single-walled carbon nanotubes (SWCNTs): A DFT study on furan adsorption and detection	35
Editorial Board	31
Transformation of the InP(001) surface upon annealing in an arsenic flux	28
Core-level photoelectron spectroscopy study on the buffer-layer formed in approximately atmospheric pressure argon on n-type and semi-insulating SiC(0001)	27
Temperature-dependent friction coefficient on flat graphite plane	26
LAMMPS molecular dynamics simulation of methane decomposition on nickel thin films at high temperatures	25
Adsorption of dihalogen molecules X2 (X = F, Cl, Br and I) on the Fe/W(110) substrate	22
Electronic band structures of group-IV two-dimensional materials: Spin-orbit coupling and group theoretical analysis	22
Understanding the effects of manganese and zinc promoters on ferrite catalysts for CO2 hydrogenation to hydrocarbons through colloidal nanocrystals	20
Interaction between electric dipoles on co-adsorption energy of CO molecules and O atoms on Rh surface	19
Editorial Board	19
Adsorption of benzene on defective Pt surfaces: A DFT study	17
Study on the flotation mechanism of cobalt-bearing pyrite: A DFT calculation	17
Theoretical insights into CO oxidation activities on CeO2(111) steps	17
Editorial Board	17
DFT Study of adsorption and diffusion of H2O	16
Reconstruction of calcite (10.4) manifests itself in the tip-assisted diffusion of water	15
ZnO(101	15
A first-principles and mesoscopic model analysis for pair, trio, and quarto interactions of Au adatoms on Ag(100)	15
Surface science studies on electron-induced reactions of NH3 and their perspectives for enhancing nanofabrication processes	15
Surface Debye temperature determination from LEED: correlation to defects in epitaxial films	15
Effects of co-adsorbed water on different bond cleavages involved in acetic acid decomposition on Pt (111)	15
Which crystal structure is present on the surface of Ti2<	14
Editorial Board	14

Nonmetal (B, C, N, O, F) doping regulates the electron distribution of monolayer MoS2 for Hg0 adsorption	14
Atomic structure and peculiarities of the electronic properties of Br layers on Ag(111) at different coverages	14
A simulated-TPD study of H2 desorption on metal surfaces	14
Interaction of CO2 with well-ordered iron sulfide films on Au(111)	14
Ordering of copper phthalocyanine films on functionalized Si(111)	13
Electronic and magnetic properties of Mn-doped and Mn-X (F, Cl, Br, I) co-doped modulated monolayer SnSe2	13
Study on the relationship between Fe3O4 fouling and NiFe2O4 oxide layer in the secondary circuit of nuclear steam generator	13
Structural investigation of flat overlayer and surface alloy of Sn on Mo(110)	13
A comparative analysis of different van der Waals treatments for molecular adsorption on the basal plane of 2H-MoS2	13
Bismuth as a buffer layer for metal contact with silicon carbide studied by In situ photoelectron spectroscopy	12
Epitaxial fabrication of topological Bi-Sb alloy films by surface alloying of Sb nanofilms	12
Editorial Board	12
Editorial Board	12
Interfacial molecular structure and orientation evolution of the polystyrene under confinement during annealing revealed by sum frequency generation vibrational spectroscopy	11
Scanning tunneling microscopy and spectroscopy of NiTe2	11
The adsorption and XPS of triphenylamine-based organic dye molecules on rutile TiO2(110) prepared by UHV-compatible electrospray deposition	11
Theoretical study on surface stability, distortion and oxygen adsorption behavior of TiZrHfNb high entropy alloys	11
Adsorbate-induced effects on the H− ion collisions with Na/Ag(111) and K/Ag(111) surfaces	11
Revealing the H-bonding nature of water bilayers on Au(111)	11
Editorial Board	11
Investigation of (001), (010), and (100) surface termination and surface energies of the Zintl Ca5Ga2Sb6	10
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 study	10
Adsorption and disproportionation of carbon monoxide on faceted-gold surfaces and edges	10
Surface grain orientation mapping using grazing incidence X-ray diffraction	10
Identification of Environment-Dependent Dominant and Metastable Doped NiO(110) Surfaces	10
The CO oxidation on Mn atom embedded in N vacancy of C3N monolayer: A DFT-D study	10
Theoretical study on the formation of diamond germanium vacancy color center	10
The study of water wettability on solid surfaces by molecular dynamics simulation	10
Desorption activation energy of hydrogen from the Si (111)1x1: H surface studied by optical sum frequency generation and second harmonic generation	10
Rationalizing the “anomalous” electrochemical Stark shift of CO at Pt(111) through vibrational spectroscopy and density-functional theory calculations	9
Adsorption behaviour of CF4 and COF2 gas on the GaN monolayer doped with Pt catalytic: A first-principles study	9
Transforming the electronic properties of phosphorene through charge transfer superatomic doping	9
An STM study on the diffusion of O atoms on a CO-covered Ru(0001) surface—The role of domain boundaries	9
A density functional theory study of thiophene and pyridine adsorption on Pt/Rh-doped Cu (100) surface	9
Modeling the phase boundaries in Cu(100)-(2√2 × √2)R45°-O missing row reconstruction (MRR) structure	9
Reactivity of graphene-supported Co clusters	9
Growth kinetics of a perfectly flat Bi(110) film during low-temperature deposition and subsequent annealing	9
In-situ near-ambient-pressure photoelectron spectroscopy investigations of high-work-function MoO3 on 4H-SiC(0001)	9
Adsorption of trimethylaluminum on period 4 and 5 transition metal surfaces	8
Self-assembled and crystalline films of rubrene grown on Cd(0001) surface	8
First-principles study of NO adsorption on defective hexagonal boron nitride monolayer	8
The rise of electrochemical surface science: From in situ interface structure to operando dynamics	8
The effect of biaxial strain on the optoelectronic properties of a single-layer 2H-GaS system with S vacancies	8
First principles modeling of CO2 adsorption on (100), (010), and (001) surfaces of wollastonite for applications in enhanced rock weathering	8
Preface - Young Investigator Special issue 2022	8
“Single-atom” catalysis: An opportunity for surface science	8
Adsorption and reaction of an alkyne molecule on diverse oxygen-reconstructed Cu(110) surfaces	8
Conformational behavior of naphtho-merocyanine dimers on Au(111)	8
Theoretical evaluation of M/H-magadiite and Al modified M/H-[Al]-magadiites single-atom catalysts (M = Ag, Au, Pd, and Pt)	8
Preface	8

Preface - Young Investigator 2023	8
Formation of germanene with free-standing lattice constant	8
Theoretical study on the effects of alloying elements on oxygen-adsorption properties of the Ti2AlNb surface	8
On-surface stepwise dehalogenative homocoupling of 2,7-dibromotriphenylene on Au(111) surface	7
The mechanism of catalytic degradation of secnidazole by semiconductor titanium dioxide: A density functional theory study	7
DFT-based mesoscopic interactions of N adatoms on Cu(100)	7
Selective hydrogenation of acetylene to ethylene: Performance of a Pt monolayer over an α-WC(0001) surface for binding and hydroconversion of acetylene	7
Scanning tunneling microscopy of MnO ultrathin films on Au(111)	7
Observing an ordered surface phase by B deposition on Cu(110)	7
Ab initio thermodynamic and kinetic modeling of molecular adsorption and reaction properties on PuO2(111) surface under exposure to environmental gases	7
Anchoring of phthalic acid on MgO(100)	7
Charge transfer at interfaces of copper clusters on TiO2(110) and SiOx	7
Heterogeneous catalytic reaction of NO2 to HONO on hematite	7
Strain effects on the adsorption behavior of PtS2 monolayer as anchoring material for lithium-sulfur batteries: A DFT study	7
Hydrogen complexes on single-atom alloys: A combined DFT – Kinetic Monte Carlo study	7
Au adsorption on stepped Si(hhk)-Au surfaces	7
Role of oxygen vacancies in CO2 methanation over zirconia: A mechanistic DFT and microkinetic study	7
Adsorption mechanisms over ZrO2-modified Cu(1 1 1) surface for X (CH3OH, H2O and CO): A DFT+U Study	7
Reactivity of a model SCILL: Influence of co-adsorbed [C2C1Im][OTf] on the dehydrogenation of dimethylamine on Pt(111)	7
Adsorption behavior of Cl2 on TiC0.89O0.11(001) surface based on the first principle calculation	7
Corrigendum to Functionalized Silica Nanoparticles within a Multicomponent Oil Emulsion by molecular dynamic study	7
Coverage-dependent study of nickel tetraphenyl-porphyrin on Au(332) and Au(788)	7
Theoretical investigation of NH3 nitridation on Cl-terminated Si(100)-2 × 1 surfaces	6
Adsorption and sensing performances of transition metal doped ZnO monolayer for CO and NO: A DFT study	6
Ag growth on the Ag2Bi Rashba alloy	6
Oxygen induced faceting of Cu(911)	6
Pb/NiSi2 atomic sandwich on Si(111)	6
Stability and dissolution of single-crystalline iron oxide thin films in electrochemical environments	6
Effect of hydrogen concentration on the friction evolution mechanism of few-layer graphene: A molecular dynamics study in nanoscratch processes	6
Understanding ZnO surface defects from first-principles simulation	6
Ethylene oxidation on unpromoted silver catalysts: Reaction pathway and selectivity analysis using DFT calculations	6
Editorial Board	6
CO2 adsorption on a K-promoted MgO surface: A DFT theoretical study	6
Dual decomposition pathways for L-aspartic acid on Ni(100)	6
Adsorption and self-assembly of hexa-tert-butyl-hexa-peri-hexabenzocoronene on the si(111)-3	5
DFT study of electronic properties of N-doped ZnO and ZnO/Cu(111) bilayer films	5
Bilayer-by-bilayer growth of vanadyl phthalocyanine molecules on Bi(111) surface	5
Properties and self-adsorptions for ZrC low-index surfaces: A first-principles study	5
First-principles calculations of Mn incorporation into GaAs(110)	5
Functionalized silica nanoparticles within a multicomponent oil emulsion by molecular dynamic study	5
Growth and atomic structure of twisted bilayer graphene formed on Ni(111) by segregation	5
Comparison of different approaches to texturing monocrystalline silicon wafers for solar cell applications	5
Enhanced OER activity of FePc molecule by substrate effects: A first principles study	5
Surface functionalization of polypropylene nanoparticles in a pulsed low pressure air plasma discharge	5
Growth and Ag-encapsulation of Pt islands on Ag(111) at room temperature	5
Adsorption of noble fission gas atoms Xe and Kr on Ti- and V-based bare MXenes: An ab-initio DFT investigation	5
H2O-based atomic layer deposition mechanism of aluminum oxide using trimethylaluminum	5
Investigation of coverage dependence of the stretching frequency of CO adsorbed on Pd surfaces at low coverage limits	5
Significance of different dopamine species as reducing agents of graphene oxide: Fundamental aspects	5
Surface transformation thermodynamics of alkaline earth carbonates using first-principles calculations	5
Sheet doping for improved sensitivity of HCl on MoTe2	5
Growth of an Fe buckled honeycomb lattice on Be(0001)	5
Tuning electronic and optical properties of bismuth monolayers by molecular adsorption	5
The evolution of model Rh/Fe3O4(001) catalysts in hydrogen environments	5
Adsorption of organic molecules on titania: The advantages of using bond orders to gauge interaction strength	5
Friction characteristics in graphene/MoS2 heterojunction	5
Theoretical study of gas-sensitive properties of O+Pd13 clusters	5
Effect of surface on internal structure and apparent lattice parameter of nanocrystalline SiC grains modelled by molecular dynamics simulations	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
Boron nanostructure formation on Mo(112) surface	5
Straight sections of step edges on a NiAl(110) curved single crystal surface used to calculate an approximation of step formation energy	5
The investigation of initial decomposition paths of methyltrichlorosilane on (0001) and (0001	5
Geometric effect of high-resolution electron energy loss spectroscopy on the identification of plasmons: An example of graphene	4
Possibility of chemisorption for benzene on stepped surface of coinage metals	4
Adsorption and dissociation of Cl2 on CuO(111) surface with first-principles study	4
Corrigendum to “Electronic band structures of group-IV two-dimensional materials: Spin-orbit coupling and group theoretical analysis” [Surface Science 714 (2021) 121917]	4
Alteration of the inter-chain distance between Au atomic wires on Si(111) induced by Tl adsorption	4
Editorial Board	4
Epitaxial growth of highly-aligned MoS2 on c-plane sapphire	4
Adhesion properties of the B- and N-doped graphene/Fe(110) interface	4
A first principles analysis of oxidation in titanium alloys with aluminum and vanadium	4
Simulation of metal-supported metal-Nanoislands: A comparison of DFT methods	4
Elemental Distribution and Melting Characteristics of FeNi nanoparticles on W(110) surfaces	4
CO–induced roughening of Cu(111): formation and detection of reactive nanoclusters on metal surfaces	4
Editorial Board	4
Interaction of bimetallic Zn/Au(111) surfaces with O2 or NO2 and formation of ZnOx/Au(111)	4
DFT study of small Re-Pt clusters supported on γ-Al2O3	4
Editorial Board	4
Structural, magneto-electronic, and electric transport properties of pentagonal PdSe	4

Synthesis of Van der Waals stretched antimonene via remote epitaxy	4
The extended Ising model Hamiltonian for order-disorder phase transition on the clean Si (001) surface	4
Kinetics and the crystallographic structure of bismuth during liquefaction and solidification on an insulating substrate	4
First-principles calculation of the resistance to lead-bismuth eutectic corrosion on Fe (111) surface of austenitic stainless steel	4
Electronic fingerprints for diverse interactions of methanol with various Zn-based systems	4
A type-II two-dimensional Blue-P/Al2SO van der Waals heterostructure with the potential for photovoltaics and photocatalysis applications	4
STM study of surface restructuring of oxidized Cu(100)	4
Functionalized semiconducting carbon nanotube arrays for gas phase explosives detection	4
Bandgap reduction at wrinkles on the cleavage surfaces of GeSe single crystals	4
Electronic and vibrational spectra of substitutional pair-defects of Boron and Nitrogen atoms in graphene and graphane	4
A comparative analysis of the vibrational and structural properties of nearly incommensurate overlayer systems	4
Mechanistic study of CO2 hydrogenation to C1 products on molybdenum step site	4
Methanol gas sensing properties of transition metals (V, Cr, and Mn)-doped BC3 flake	4
SIMS studies of hydrogen interaction with the TiFe alloy surface: hydrogen influence on secondary ion yields	4
Water activation and reaction with ethane to form CO2(g) and H2(g) on a Mn/Au surface	4
Editorial Board	4
Exploring the atomic-scale dynamics of Fe3O4(001) at catalytically relevant temperatures using FastSTM	4
Local effects during ion scattering on adsorbate-covered surfaces	4
Insight into the effect of alloying on the adsorption of benzene on Ag(100) surface: DFT calculations	4
Imaging three phases of iodine on Ag (111) using low-temperature scanning tunneling microscopy	4
Renewable adsorption/desorption of sarin on TM-doped CNTs: First principle calculations	4
Theoretical computation of the phononic vibrational dynamics of Au3Pd, AuPd, and AuPd3 nanostructures at the [AunPdm]/Au(110) bimetallic ordered surface alloy systems	4
Ligand-functionalized surfaces for chemoselective heterogeneous catalysis	4
On the structure sensitivity of and CO coverage effects on formic acid decomposition on Pd surfaces	4
External stress as a way to control Au(111) reconstruction	4
The type-II PtSe2/WS2 van der Waals heterostructure: A high efficiency water-splitting photocatalyst	4
Theoretical study on adsorption and dissociation of Li3BO3 and LiBO2 molecules on Zr(0 0 0 1)	3
A novel MoS2/Pd5 nanocluster heterojunction system with improved surface reactivity for efficient gas sensing: A DFT study	3
Theoretical study of the initial stages of Ba growth on Si(100) substrate	3
The surface chemical bond of a nonbenzenoid aromatic hydrocarbon: Acepleiadylene versus pyrene	3
Role of facet in the competitive pathway of ethylene epoxidation	3
Hole-mediated ferromagnetic coupling in two-dimensional CrI3/VSe2 van der Waals heterostructures	3
Retarded room temperature Hamaker coefficients between bulk elemental metals	3
Editorial Board	3
Growth and electronic structure of the nodal line semimetal in monolayer Cu2Si on Cu(111)	3
Analysis of the adsorption characteristics of gasification pollutants (HCl, COS, H2S, NH3 and HCN) on Ti-anchored graphene substrates	3
Hydrodynamic fluctuations, diffusion and correlation functions in systems of particles adsorbed on solid surfaces	3
Study of the displacement transition in SF6 + Kr binary films on graphite using infrared spectroscopy and ellipsometry	3
Infrared Reflection-Absorption Spectroscopy (IRRAS) applied to oxides: Ceria as a case study	3
Lateral Distribution of Optical Excitation at Boundaries around Rubrene Islands Visualized by Microspot Two-Photon Photoemission Spectroscopy	3
Editorial Board	3
Atomic Structures of Single-Layer Nanoislands of Ni, Cu, Rh, Pd, Ag, Ir, Pt, Au Supported on Au(111) from Density Functional Theory Calculations	3
Fe-Phthalocyanine on Cu(111) and Ag(111): A DFT+vdWs investigation	3
Structural analysis and stable length of Au induced nanowires on Ge(001)	3
The reaction of thiols on a model gold catalyst leads to the formation of thiolates capable of self-coupling and of displacing carboxylic acids	3
First principles calculation on cohesion properties of PdCu-Mo2C interfaces	3
Time-resolved ambient pressure x-ray photoelectron spectroscopy: Advancing the operando study of ALD chemistry	3
A systematic investigation on the surface properties of Ti2AlC via first-principles calculations	3
Feasibility of Mo atom anchoring in h-BP monolayer for electric reduction of NO molecule	3
LEED-IV analyses of tellurium adsorbate structures on iridium and gold surfaces	3
The 7×3	3
Editorial Board	3
Impact of Ni doping on the catalytic activity and stability of RuO2 electrocatalyst for the oxygen evolution reaction in acidic media	3
Substrate-modulation effect in on-surface synthesis	3
Annealing-induced void formation in SiO2 layers on Si substrates: Influence of surface orientation and hydrocarbon exposure	3
Abnormal adsorption of lithium on the graphene surface of graphene/dT(H)-MoS2 heterostructures	3
Editorial Board	3
Effect of tensile strain on photoelectric properties of C-doped SnSe2 system	3
Density functional theory study of trends in water dissociation on oxygen-preadsorbed and pure transition metal surfaces	3
Nitrogen vacancies in monolayer WSi2N4 for hydrogen evolution reaction: A first-principles study	3
Atomic-level insights into single-layer Co-promoted MoS2 clusters supported on a rutile TiO2(110) model oxide support	3
The adsorption of oxygen on bimetallic Pd3M2 clusters (M = Ag, Au, Co, Cu, Mn, Ni, Pt, and Ru) with and without alumina support by density functional theory	3
Editorial Board	3
A DFT study on electrocatalytic performance of 12CaO·7Al2O3 (C12A7) with electrolytic LiI applied in DSSCs	3
Incorporation of Fe3+ ions into the W6+ and N3‒ doped TiO2: Exploration of crucial role of Fe3+ dopant ion and correlation of adsorption characteristics with reaction dynamics	3
Steps and catalytic reactions: CO oxidation with preadsorbed O on Rh(553)	3
On the adsorption of different tetranaphthylporphyrins on Cu(111) and Ag(111)	3
Tailoring the redox capabilities of organic ligands for metal-ligand coordination with vanadium single-sites	3
Adsorption and dissociation of 2-mercaptobenzothiazole on Cu (1 1 1): A DFT study	3
Tuning the Product Selectivity of Single-Atom Alloys by Active Site Modification	3
The role of oxygen vacancies on SnO2 surface in reducing cross-sensitivity between ambient humidity and CO: A first principles investigation	3
Editorial Board	3
Adsorption and dissociation of NO2	3
Surface band structure of the reconstructed Ir(001)-(5	3
Asymmetric distortion of orbital hybridization at halogen-doped IrO2 monolayers for acidic water electrolysis	3
Nitrogen, oxygen, and hydrogen bonding and thermal stability of ambient exposed nitrogen-terminated H-diamond (111) surfaces studied by XPS and HREELS	3
Effect of embedded Cr on the structural phase transition of In/Si(111)4 × 1	3
DFT study on TiO2 facet-dependent As(III) oxidation process: Importance of As(IV) species	3
Crystal facet-dependent product selectivity of CO2 reduction reaction on indium revealed by first-principles calculations	3
Modeling experimental low energy ion scattering multi-angle maps with molecular dynamics FAN	2
A combined experimental and theoretical study of 1,4-bis(phenylethynyl)-2,5-bis(ethoxy)benzene adsorption on Au(111)	2
Reaction-Driven Formation of Ag-Cu Alloy Nanostructures from Cu@Ag Core-Shell Nanoparticles Analyzed by Moirè Patterns Using Environmental TEM Images	2
Editorial Board	2
Substrate-directed chiral selectivity of molecular self-assembled and covalent structures	2
A DFT study on the role of oxygen vacancy on m-ZrO2 (1¯	2
Theoretical study of hydrogen desorption on the Ni(100) surface through simulated temperature programmed desorption spectra	2
Tuning the morphological and electrical properties of graphite surface by self-assembled viologen nanostructures	2
Fabrication of B-C-N nanosheets on Rh(111) from benzene – borazine mixtures	2
Corrigendum to “Theoretical investigation of NH3 nitridation on Cl-terminated Si(100)-2 × 1 surfaces” [Surface Science 753 (2025) 122655, p2.]	2
Intercalation of Mn in a few layers of NbSe2 by molecular beam epitaxy	2
Benzohydroxamic acid on rutile TiO2(110)-(1×1)– a comparison of ultrahigh-vacuum evaporation with deposition from solution	2
Surface science study on catalytic surfaces under working conditions with soft-X-ray surface spectroscopy at the Photon Factory	2
Dissociative adsorption of H2O and CO2 on the clean and O-pre-covered high index Ru surfaces: Corrugated Ru(11−21) and stepped Ru(20−21) surfaces	2
Comparative density functional theory study for predicting oxygen reduction activity of single-atom catalyst	2
Time-resolved photoelectron spectroscopy at surfaces	2