Surface Science

Article	Citations
Adsorption, self-assembly and self-metalation of tetra-cyanophenyl porphyrins on semiconducting CoO(100) films	521
Pd, Ag and Rh doped (8,0) single-walled carbon nanotubes (SWCNTs): A DFT study on furan adsorption and detection	33
Editorial Board	31
Theoretical insights into CO oxidation activities on CeO2(111) steps	26
Core-level photoelectron spectroscopy study on the buffer-layer formed in approximately atmospheric pressure argon on n-type and semi-insulating SiC(0001)	25
Transformation of the InP(001) surface upon annealing in an arsenic flux	25
Temperature-dependent friction coefficient on flat graphite plane	24
LAMMPS molecular dynamics simulation of methane decomposition on nickel thin films at high temperatures	21
Electronic band structures of group-IV two-dimensional materials: Spin-orbit coupling and group theoretical analysis	21
Adsorption of dihalogen molecules X2 (X = F, Cl, Br and I) on the Fe/W(110) substrate	21
Understanding the effects of manganese and zinc promoters on ferrite catalysts for CO2 hydrogenation to hydrocarbons through colloidal nanocrystals	20
Study on the flotation mechanism of cobalt-bearing pyrite: A DFT calculation	19
DFT Study of adsorption and diffusion of H2O	17
Editorial Board	17
Nonmetal (B, C, N, O, F) doping regulates the electron distribution of monolayer MoS2 for Hg0 adsorption	17
Adsorption of benzene on defective Pt surfaces: A DFT study	17
Interaction between electric dipoles on co-adsorption energy of CO molecules and O atoms on Rh surface	17
Which crystal structure is present on the surface of Ti2<	15
Surface science studies on electron-induced reactions of NH3 and their perspectives for enhancing nanofabrication processes	15
ZnO(101	15
A simulated-TPD study of H2 desorption on metal surfaces	15
Editorial Board	15
A first-principles and mesoscopic model analysis for pair, trio, and quarto interactions of Au adatoms on Ag(100)	15
Surface Debye temperature determination from LEED: correlation to defects in epitaxial films	14
Reconstruction of calcite (10.4) manifests itself in the tip-assisted diffusion of water	14

Editorial Board	14
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
Interaction of CO2 with well-ordered iron sulfide films on Au(111)	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
Ordering of copper phthalocyanine films on functionalized Si(111)	13
Atomic structure and peculiarities of the electronic properties of Br layers on Ag(111) at different coverages	13
Editorial Board	12
Epitaxial fabrication of topological Bi-Sb alloy films by surface alloying of Sb nanofilms	12
Desorption activation energy of hydrogen from the Si (111)1x1: H surface studied by optical sum frequency generation and second harmonic generation	12
Adsorbate-induced effects on the H− ion collisions with Na/Ag(111) and K/Ag(111) surfaces	12
Editorial Board	12
Bismuth as a buffer layer for metal contact with silicon carbide studied by In situ photoelectron spectroscopy	12
Theoretical study on surface stability, distortion and oxygen adsorption behavior of TiZrHfNb high entropy alloys	11
The adsorption and XPS of triphenylamine-based organic dye molecules on rutile TiO2(110) prepared by UHV-compatible electrospray deposition	11
Scanning tunneling microscopy and spectroscopy of NiTe2	11
Interfacial molecular structure and orientation evolution of the polystyrene under confinement during annealing revealed by sum frequency generation vibrational spectroscopy	11
Revealing the H-bonding nature of water bilayers on Au(111)	11
The study of water wettability on solid surfaces by molecular dynamics simulation	11
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
Investigation of (001), (010), and (100) surface termination and surface energies of the Zintl Ca5Ga2Sb6	10
The CO oxidation on Mn atom embedded in N vacancy of C3N monolayer: A DFT-D study	10
Adsorption and disproportionation of carbon monoxide on faceted-gold surfaces and edges	10
Theoretical study on the formation of diamond germanium vacancy color center	10
Editorial Board	10
Growth kinetics of a perfectly flat Bi(110) film during low-temperature deposition and subsequent annealing	10
Surface grain orientation mapping using grazing incidence X-ray diffraction	10
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
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 boundaries	9
Adsorption behaviour of CF4 and COF2 gas on the GaN monolayer doped with Pt catalytic: A first-principles study	9
Theoretical evaluation of M/H-magadiite and Al modified M/H-[Al]-magadiites single-atom catalysts (M = Ag, Au, Pd, and Pt)	9
Rationalizing the “anomalous” electrochemical Stark shift of CO at Pt(111) through vibrational spectroscopy and density-functional theory calculations	9
First principles modeling of CO2 adsorption on (100), (010), and (001) surfaces of wollastonite for applications in enhanced rock weathering	9
Transforming the electronic properties of phosphorene through charge transfer superatomic doping	9
Reactivity of graphene-supported Co clusters	9
Self-assembled and crystalline films of rubrene grown on Cd(0001) surface	8
Adsorption of trimethylaluminum on period 4 and 5 transition metal surfaces	8
“Single-atom” catalysis: An opportunity for surface science	8
Observing an ordered surface phase by B deposition on Cu(110)	8
Strain effects on the adsorption behavior of PtS2 monolayer as anchoring material for lithium-sulfur batteries: A DFT study	8
Adsorption behavior of Cl2 on TiC0.89O0.11(001) surface based on the first principle calculation	8
Preface	8
The rise of electrochemical surface science: From in situ interface structure to operando dynamics	8
Conformational behavior of naphtho-merocyanine dimers on Au(111)	8
Adsorption and reaction of an alkyne molecule on diverse oxygen-reconstructed Cu(110) surfaces	8
Preface - Young Investigator Special issue 2022	8
First-principles study of NO adsorption on defective hexagonal boron nitride monolayer	8

Preface - Young Investigator 2023	8
Theoretical study on the effects of alloying elements on oxygen-adsorption properties of the Ti2AlNb surface	8
Adsorption and sensing performances of transition metal doped ZnO monolayer for CO and NO: A DFT study	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
The mechanism of catalytic degradation of secnidazole by semiconductor titanium dioxide: A density functional theory study	7
Pb/NiSi2 atomic sandwich on Si(111)	7
Charge transfer at interfaces of copper clusters on TiO2(110) and SiOx	7
Corrigendum to Functionalized Silica Nanoparticles within a Multicomponent Oil Emulsion by molecular dynamic study	7
Ab initio thermodynamic and kinetic modeling of molecular adsorption and reaction properties on PuO2(111) surface under exposure to environmental gases	7
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 study	7
Adsorption mechanisms over ZrO2-modified Cu(1 1 1) surface for X (CH3OH, H2O and CO): A DFT+U Study	7
Formation of germanene with free-standing lattice constant	7
DFT-based mesoscopic interactions of N adatoms on Cu(100)	7
Stability and dissolution of single-crystalline iron oxide thin films in electrochemical environments	7
Au adsorption on stepped Si(hhk)-Au surfaces	7
On-surface stepwise dehalogenative homocoupling of 2,7-dibromotriphenylene on Au(111) surface	7
Anchoring of phthalic acid on MgO(100)	7
Coverage-dependent study of nickel tetraphenyl-porphyrin on Au(332) and Au(788)	7
Heterogeneous catalytic reaction of NO2 to HONO on hematite	7
Hydrogen complexes on single-atom alloys: A combined DFT – Kinetic Monte Carlo study	7
First-principles calculations of Mn incorporation into GaAs(110)	6
Formation of SO4H6
Significance of different dopamine species as reducing agents of graphene oxide: Fundamental aspects	6
Functionalized silica nanoparticles within a multicomponent oil emulsion by molecular dynamic study	6
Reactivity of a model SCILL: Influence of co-adsorbed [C2C1Im][OTf] on the dehydrogenation of dimethylamine on Pt(111)	6
Electronic and transport properties of Pb-dense reconstructions on Si(100)	6
Properties and self-adsorptions for ZrC low-index surfaces: A first-principles study	6
Dual decomposition pathways for L-aspartic acid on Ni(100)	6
Ethylene oxidation on unpromoted silver catalysts: Reaction pathway and selectivity analysis using DFT calculations	6
Effect of surface on internal structure and apparent lattice parameter of nanocrystalline SiC grains modelled by molecular dynamics simulations	6
Editorial Board	6
Theoretical investigation of NH3 nitridation on Cl-terminated Si(100)-2 × 1 surfaces	6
Growth of an Fe buckled honeycomb lattice on Be(0001)	5
Sheet doping for improved sensitivity of HCl on MoTe2	5
Ag growth on the Ag2Bi Rashba alloy	5
CO2 adsorption on a K-promoted MgO surface: A DFT theoretical study	5
Bilayer-by-bilayer growth of vanadyl phthalocyanine molecules on Bi(111) surface	5
Imaging three phases of iodine on Ag (111) using low-temperature scanning tunneling microscopy	5
Friction characteristics in graphene/MoS2 heterojunction	5
Adsorption of noble fission gas atoms Xe and Kr on Ti- and V-based bare MXenes: An ab-initio DFT investigation	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 evolution of model Rh/Fe3O4(001) catalysts in hydrogen environments	5
Investigation of coverage dependence of the stretching frequency of CO adsorbed on Pd surfaces at low coverage limits	5
Understanding ZnO surface defects from first-principles simulation	5
H2O-based atomic layer deposition mechanism of aluminum oxide using trimethylaluminum	5
Highly sensitive detection of H2	5
Growth and atomic structure of twisted bilayer graphene formed on Ni(111) by segregation	5
Growth and Ag-encapsulation of Pt islands on Ag(111) at room temperature	5
Comparison of different approaches to texturing monocrystalline silicon wafers for solar cell applications	5
DFT study of electronic properties of N-doped ZnO and ZnO/Cu(111) bilayer films	5
The effects of chlorine-containing species on cinnabar: A density functional theory investigation into the surface adsorption reactivity of mercury sulfide	5
Surface transformation thermodynamics of alkaline earth carbonates using first-principles calculations	5
Oxygen induced faceting of Cu(911)	5
Effect of hydrogen concentration on the friction evolution mechanism of few-layer graphene: A molecular dynamics study in nanoscratch processes	5
Boron nanostructure formation on Mo(112) surface	5
Local effects during ion scattering on adsorbate-covered surfaces	5
Surface functionalization of polypropylene nanoparticles in a pulsed low pressure air plasma discharge	5
DFT study of small Re-Pt clusters supported on γ-Al2O3	4
Electronic fingerprints for diverse interactions of methanol with various Zn-based systems	4
SIMS studies of hydrogen interaction with the TiFe alloy surface: hydrogen influence on secondary ion yields	4
Editorial Board	4
Bandgap reduction at wrinkles on the cleavage surfaces of GeSe single crystals	4
Enhanced OER activity of FePc molecule by substrate effects: A first principles study	4
A first principles analysis of oxidation in titanium alloys with aluminum and vanadium	4
Functionalized semiconducting carbon nanotube arrays for gas phase explosives detection	4
Adhesion properties of the B- and N-doped graphene/Fe(110) interface	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
Synthesis of Van der Waals stretched antimonene via remote epitaxy	4
Ligand-functionalized surfaces for chemoselective heterogeneous catalysis	4
Epitaxial growth of highly-aligned MoS2 on c-plane sapphire	4
On the structure sensitivity of and CO coverage effects on formic acid decomposition on Pd surfaces	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
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
The investigation of initial decomposition paths of methyltrichlorosilane on (0001) and (0001	4
Tuning electronic and optical properties of bismuth monolayers by molecular adsorption	4
Adsorption and self-assembly of hexa-tert-butyl-hexa-peri-hexabenzocoronene on the si(111)-3	4
Editorial Board	4
Insight into the effect of alloying on the adsorption of benzene on Ag(100) surface: DFT calculations	4

Possibility of chemisorption for benzene on stepped surface of coinage metals	4
Exploring the atomic-scale dynamics of Fe3O4(001) at catalytically relevant temperatures using FastSTM	4
Alteration of the inter-chain distance between Au atomic wires on Si(111) induced by Tl adsorption	4
Geometric effect of high-resolution electron energy loss spectroscopy on the identification of plasmons: An example of graphene	4
Editorial Board	4
The extended Ising model Hamiltonian for order-disorder phase transition on the clean Si (001) surface	4
First-principles calculation of the resistance to lead-bismuth eutectic corrosion on Fe (111) surface of austenitic stainless steel	4
STM study of surface restructuring of oxidized Cu(100)	4
Simulation of metal-supported metal-Nanoislands: A comparison of DFT methods	4
A type-II two-dimensional Blue-P/Al2SO van der Waals heterostructure with the potential for photovoltaics and photocatalysis applications	4
Renewable adsorption/desorption of sarin on TM-doped CNTs: First principle calculations	4
Adsorption and dissociation of Cl2 on CuO(111) surface with first-principles study	4
Kinetics and the crystallographic structure of bismuth during liquefaction and solidification on an insulating substrate	4
Tailoring the redox capabilities of organic ligands for metal-ligand coordination with vanadium single-sites	3
First-principles study of different oxidation process on Al(111) and Cu(111): Metal pulled-off effect	3
First principles calculation on cohesion properties of PdCu-Mo2C interfaces	3
Structural, magneto-electronic, and electric transport properties of pentagonal PdSe	3
Nitrogen vacancies in monolayer WSi2N4 for hydrogen evolution reaction: A first-principles study	3
Theoretical study of the initial stages of Ba growth on Si(100) substrate	3
A novel MoS2/Pd5 nanocluster heterojunction system with improved surface reactivity for efficient gas sensing: A DFT study	3
The role of oxygen vacancies on SnO2 surface in reducing cross-sensitivity between ambient humidity and CO: A first principles investigation	3
Analysis of the adsorption characteristics of gasification pollutants (HCl, COS, H2S, NH3 and HCN) on Ti-anchored graphene substrates	3
Nitrogen, oxygen, and hydrogen bonding and thermal stability of ambient exposed nitrogen-terminated H-diamond (111) surfaces studied by XPS and HREELS	3
Lateral Distribution of Optical Excitation at Boundaries around Rubrene Islands Visualized by Microspot Two-Photon Photoemission Spectroscopy	3
Fe-Phthalocyanine on Cu(111) and Ag(111): A DFT+vdWs investigation	3
Effect of embedded Cr on the structural phase transition of In/Si(111)4 × 1	3
Editorial Board	3
Theoretical study on adsorption and dissociation of Li3BO3 and LiBO2 molecules on Zr(0 0 0 1)	3
A comparative analysis of the vibrational and structural properties of nearly incommensurate overlayer systems	3
Interaction of bimetallic Zn/Au(111) surfaces with O2 or NO2 and formation of ZnOx/Au(111)	3
Annealing-induced void formation in SiO2 layers on Si substrates: Influence of surface orientation and hydrocarbon exposure	3
Structural analysis and stable length of Au induced nanowires on Ge(001)	3
Editorial Board	3
Editorial Board	3
Hydrodynamic fluctuations, diffusion and correlation functions in systems of particles adsorbed on solid surfaces	3
Steps and catalytic reactions: CO oxidation with preadsorbed O on Rh(553)	3
Role of facet in the competitive pathway of ethylene epoxidation	3
Growth and electronic structure of the nodal line semimetal in monolayer Cu2Si on Cu(111)	3
Adsorption and dissociation of NO2	3
Study of the displacement transition in SF6 + Kr binary films on graphite using infrared spectroscopy and ellipsometry	3
CO adsorption on MnO(100): Experimental benchmarks compared to DFT	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
DFT study on TiO2 facet-dependent As(III) oxidation process: Importance of As(IV) species	3
Strong localization in weakly disordered epitaxial graphene	3
Editorial Board	3
Asymmetric distortion of orbital hybridization at halogen-doped IrO2 monolayers for acidic water electrolysis	3
Crystal facet-dependent product selectivity of CO2 reduction reaction on indium revealed by first-principles calculations	3
Electronic and vibrational spectra of substitutional pair-defects of Boron and Nitrogen atoms in graphene and graphane	3
External stress as a way to control Au(111) reconstruction	3
Mechanistic study of CO2 hydrogenation to C1 products on molybdenum step site	3
Density functional theory study of trends in water dissociation on oxygen-preadsorbed and pure transition metal surfaces	3
Tuning the Product Selectivity of Single-Atom Alloys by Active Site Modification	3
Retarded room temperature Hamaker coefficients between bulk elemental metals	3
Editorial Board	3
Editorial Board	3
The 7×3	3
Insight into the effects of gas molecules-adsorbed on 2D-FeS2: A DFT study	3
Time-resolved ambient pressure x-ray photoelectron spectroscopy: Advancing the operando study of ALD chemistry	3
Infrared Reflection-Absorption Spectroscopy (IRRAS) applied to oxides: Ceria as a case study	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
Abnormal adsorption of lithium on the graphene surface of graphene/dT(H)-MoS2 heterostructures	3
A DFT study on electrocatalytic performance of 12CaO·7Al2O3 (C12A7) with electrolytic LiI applied in DSSCs	3
Effect of tensile strain on photoelectric properties of C-doped SnSe2 system	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
High-throughput theoretical optimization of the selective reduction reaction of NO with NH3 on metal-organic frameworks	3
Feasibility of Mo atom anchoring in h-BP monolayer for electric reduction of NO molecule	3
Atomic-level insights into single-layer Co-promoted MoS2 clusters supported on a rutile TiO2(110) model oxide support	3
Appearance of unidirectional superstructure in silver intercalated 2H-NbSe2	3
Surface band structure of the reconstructed Ir(001)-(5	3
The type-II PtSe2/WS2 van der Waals heterostructure: A high efficiency water-splitting photocatalyst	3
Impact of Ni doping on the catalytic activity and stability of RuO2 electrocatalyst for the oxygen evolution reaction in acidic media	3
Methanol gas sensing properties of transition metals (V, Cr, and Mn)-doped BC3 flake	3
Analytical approach for the collective diffusion: Multicomponent mixture of particles coadsorbed on a multisite square lattice	3
Corrigendum to “Theoretical investigation of NH3 nitridation on Cl-terminated Si(100)-2 × 1 surfaces” [Surface Science 753 (2025) 122655, p2.]	2
A combined experimental and theoretical study of 1,4-bis(phenylethynyl)-2,5-bis(ethoxy)benzene adsorption on Au(111)	2
Surface science study on catalytic surfaces under working conditions with soft-X-ray surface spectroscopy at the Photon Factory	2
Ni thin-films on Pd surfaces and effects of oxygen adsorption: Ab-initio study of structures, electronic properties, magnetic anisotropy	2
Oxidation state of zirconium and tungsten on a Schottky electron source at high temperature	2
Tuning the morphological and electrical properties of graphite surface by self-assembled viologen nanostructures	2
Substrate-directed chiral selectivity of molecular self-assembled and covalent structures	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
Editorial Board	2
Hazardous (NO2, NO, CO, CO2, SO2, and NH3) molecules interacting with Pt-decorated	2
Time-resolved photoelectron spectroscopy at surfaces	2
Subsurface nitrogen bonding and thermal stability of low-energy nitrogen implanted H-Diamond (100) surfaces studied by XPS and HREELS	2
Modeling experimental low energy ion scattering multi-angle maps with molecular dynamics FAN	2
Comparative DFT study of the oxy(hydr)oxides of iron and aluminum – structural, electronic and surface properties.	2
Editorial Board	2
Thoughts on the past, present and future of UHV surface chemistry and the birth of Single-Atom Alloys	2
Tuning the workfunction of ZnO through surface doping with Mn from first-principles simulations	2
Surface functionalization of the honeycomb structure of zinc antimonide (ZnSb) monolayer: A first-Principles study	2
A DFT study of iodine interaction with nuclear reactor cooling system surfaces under severe accident conditions	2
Benzohydroxamic acid on rutile TiO2(110)-(1×1)– a comparison of ultrahigh-vacuum evaporation with deposition from solution	2
Theoretical study of hydrogen desorption on the Ni(100) surface through simulated temperature programmed desorption spectra	2