Surface Science

Article	Citations
Editorial Board	632
Transformation of the InP(001) surface upon annealing in an arsenic flux	36
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 plane	29
Adsorption of dihalogen molecules X2 (X = F, Cl, Br and I) on the Fe/W(110) substrate	28
Theoretical insights into CO oxidation activities on CeO2(111) steps	27
Editorial Board	24
Methanol adsorption and dissociation on GaP(110) studied by ambient pressure X-ray photoelectron spectroscopy	23
Interaction between electric dipoles on co-adsorption energy of CO molecules and O atoms on Rh surface	20
Study on the flotation mechanism of cobalt-bearing pyrite: A DFT calculation	20
LAMMPS molecular dynamics simulation of methane decomposition on nickel thin films at high temperatures	19
Understanding the effects of manganese and zinc promoters on ferrite catalysts for CO2 hydrogenation to hydrocarbons through colloidal nanocrystals	19
Electronic band structures of group-IV two-dimensional materials: Spin-orbit coupling and group theoretical analysis	18
Adsorption, self-assembly and self-metalation of tetra-cyanophenyl porphyrins on semiconducting CoO(100) films	18
Pd, Ag and Rh doped (8,0) single-walled carbon nanotubes (SWCNTs): A DFT study on furan adsorption and detection	18
DFT Study of adsorption and diffusion of H2O	17
ZnO(101	17
Editorial Board	17
Surface science studies on electron-induced reactions of NH3 and their perspectives for enhancing nanofabrication processes	16
Effects of co-adsorbed water on different bond cleavages involved in acetic acid decomposition on Pt (111)	16
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 water	15
Which crystal structure is present on the surface of Ti2<	15
A simulated-TPD study of H2 desorption on metal surfaces	15
Surface Debye temperature determination from LEED: correlation to defects in epitaxial films	15

Adsorption of benzene on defective Pt surfaces: A DFT study	14
Atomic structure and peculiarities of the electronic properties of Br layers on Ag(111) at different coverages	14
Structural investigation of flat overlayer and surface alloy of Sn on Mo(110)	14
Editorial Board	14
A comparative analysis of different van der Waals treatments for molecular adsorption on the basal plane of 2H-MoS2	14
Study on the relationship between Fe3O4 fouling and NiFe2O4 oxide layer in the secondary circuit of nuclear steam generator	14
Nonmetal (B, C, N, O, F) doping regulates the electron distribution of monolayer MoS2 for Hg0 adsorption	14
ReaxFF MD simulation on the deterioration of Fe2O3 passivation film in the hydrochloric acid coupled with mechanical processing	14
Ordering of copper phthalocyanine films on functionalized Si(111)	14
Electronic and magnetic properties of Mn-doped and Mn-X (F, Cl, Br, I) co-doped modulated monolayer SnSe2	13
Interaction of CO2 with well-ordered iron sulfide films on Au(111)	13
Editorial Board	12
Adsorbate-induced effects on the H− ion collisions with Na/Ag(111) and K/Ag(111) surfaces	12
Epitaxial fabrication of topological Bi-Sb alloy films by surface alloying of Sb nanofilms	12
Editorial Board	12
Scanning tunneling microscopy and spectroscopy of NiTe2	11
The CO oxidation on Mn atom embedded in N vacancy of C3N monolayer: A DFT-D study	11
The adsorption and XPS of triphenylamine-based organic dye molecules on rutile TiO2(110) prepared by UHV-compatible electrospray deposition	11
Interfacial molecular structure and orientation evolution of the polystyrene under confinement during annealing revealed by sum frequency generation vibrational spectroscopy	11
Theoretical study on surface stability, distortion and oxygen adsorption behavior of TiZrHfNb high entropy alloys	11
Bismuth as a buffer layer for metal contact with silicon carbide studied by In situ photoelectron spectroscopy	11
Revealing the H-bonding nature of water bilayers on Au(111)	11
Editorial Board	11
Adsorption and disproportionation of carbon monoxide on faceted-gold surfaces and edges	11
The study of water wettability on solid surfaces by molecular dynamics simulation	10
Investigation of (001), (010), and (100) surface termination and surface energies of the Zintl Ca5Ga2Sb6	10
Desorption activation energy of hydrogen from the Si (111)1x1: H surface studied by optical sum frequency generation and second harmonic generation	10
Surface grain orientation mapping using grazing incidence X-ray diffraction	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
Theoretical study on the formation of diamond germanium vacancy color center	10
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 of trimethylaluminum on period 4 and 5 transition metal surfaces	9
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) surface	9
Reactivity of graphene-supported Co clusters	9
Adsorption behaviour of CF4 and COF2 gas on the GaN monolayer doped with Pt catalytic: A first-principles study	9
Preface - Young Investigator Special issue 2022	9
Transforming the electronic properties of phosphorene through charge transfer superatomic doping	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
Growth kinetics of a perfectly flat Bi(110) film during low-temperature deposition and subsequent annealing	9
Preface	9
Modeling the phase boundaries in Cu(100)-(2√2 × √2)R45°-O missing row reconstruction (MRR) structure	9
The rise of electrochemical surface science: From in situ interface structure to operando dynamics	8
Self-assembled and crystalline films of rubrene grown on Cd(0001) surface	8
The effect of biaxial strain on the optoelectronic properties of a single-layer 2H-GaS system with S vacancies	8
Strain effects on the adsorption behavior of PtS2 monolayer as anchoring material for lithium-sulfur batteries: A DFT study	8
Ab initio thermodynamic and kinetic modeling of molecular adsorption and reaction properties on PuO2(111) surface under exposure to environmental gases	8
Adsorption behavior of Cl2 on TiC0.89O0.11(001) surface based on the first principle calculation	8

Adsorption and reaction of an alkyne molecule on diverse oxygen-reconstructed Cu(110) surfaces	8
Preface - Young Investigator 2023	8
Theoretical study on the effects of alloying elements on oxygen-adsorption properties of the Ti2AlNb surface	8
Hydrogen complexes on single-atom alloys: A combined DFT – Kinetic Monte Carlo study	8
Au adsorption on stepped Si(hhk)-Au surfaces	8
Observing an ordered surface phase by B deposition on Cu(110)	8
First-principles study of NO adsorption on defective hexagonal boron nitride monolayer	8
“Single-atom” catalysis: An opportunity for surface science	8
Formation of germanene with free-standing lattice constant	8
Corrigendum to Functionalized Silica Nanoparticles within a Multicomponent Oil Emulsion by molecular dynamic study	8
Coverage-dependent study of nickel tetraphenyl-porphyrin on Au(332) and Au(788)	8
Selective hydrogenation of acetylene to ethylene: Performance of a Pt monolayer over an α-WC(0001) surface for binding and hydroconversion of acetylene	7
Dual decomposition pathways for L-aspartic acid on Ni(100)	7
The mechanism of catalytic degradation of secnidazole by semiconductor titanium dioxide: A density functional theory study	7
On-surface stepwise dehalogenative homocoupling of 2,7-dibromotriphenylene on Au(111) surface	7
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 study	7
Theoretical investigation of NH3 nitridation on Cl-terminated Si(100)-2 × 1 surfaces	7
Stability and dissolution of single-crystalline iron oxide thin films in electrochemical environments	7
Charge transfer at interfaces of copper clusters on TiO2(110) and SiOx	7
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 Study	7
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 hematite	7
Editorial Board	7
Modeling the self-assembly of L-cysteine molecules on the Au(111) surface: A lattice model approach	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
Pb/NiSi2 atomic sandwich on Si(111)	7
Significance of different dopamine species as reducing agents of graphene oxide: Fundamental aspects	6
First-principles calculations of Mn incorporation into GaAs(110)	6
Properties and self-adsorptions for ZrC low-index surfaces: A first-principles study	6
Effect of hydrogen concentration on the friction evolution mechanism of few-layer graphene: A molecular dynamics study in nanoscratch processes	6
Theoretical study of gas-sensitive properties of O+Pd13 clusters	6
Growth and atomic structure of twisted bilayer graphene formed on Ni(111) by segregation	6
Oxygen induced faceting of Cu(911)	6
Functionalized silica nanoparticles within a multicomponent oil emulsion by molecular dynamic study	6
Effect of surface on internal structure and apparent lattice parameter of nanocrystalline SiC grains modelled by molecular dynamics simulations	6
Understanding ZnO surface defects from first-principles simulation	6
Sheet doping for improved sensitivity of HCl on MoTe2	6
H2O-based atomic layer deposition mechanism of aluminum oxide using trimethylaluminum	6
Surface transformation thermodynamics of alkaline earth carbonates using first-principles calculations	6
The effects of chlorine-containing species on cinnabar: A density functional theory investigation into the surface adsorption reactivity of mercury sulfide	6
Investigation of coverage dependence of the stretching frequency of CO adsorbed on Pd surfaces at low coverage limits	6
Ag growth on the Ag2Bi Rashba alloy	6
CO2 adsorption on a K-promoted MgO surface: A DFT theoretical study	6
Bilayer-by-bilayer growth of vanadyl phthalocyanine molecules on Bi(111) surface	6
Simulation of metal-supported metal-Nanoislands: A comparison of DFT methods	5
DFT study of electronic properties of N-doped ZnO and ZnO/Cu(111) bilayer films	5
Boron nanostructure formation on Mo(112) surface	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
The investigation of initial decomposition paths of methyltrichlorosilane on (0001) and (0001	5
A first principles analysis of oxidation in titanium alloys with aluminum and vanadium	5
Tuning electronic and optical properties of bismuth monolayers by molecular adsorption	5
Friction characteristics in graphene/MoS2 heterojunction	5
Adsorption of organic molecules on titania: The advantages of using bond orders to gauge interaction strength	5
Growth of an Fe buckled honeycomb lattice on Be(0001)	5
Comparison of different approaches to texturing monocrystalline silicon wafers for solar cell applications	5
Renewable adsorption/desorption of sarin on TM-doped CNTs: First principle calculations	5
A type-II two-dimensional Blue-P/Al2SO van der Waals heterostructure with the potential for photovoltaics and photocatalysis applications	5
Adsorption and self-assembly of hexa-tert-butyl-hexa-peri-hexabenzocoronene on the si(111)-3	5
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 energy	5
The evolution of model Rh/Fe3O4(001) catalysts in hydrogen environments	5
Enhanced OER activity of FePc molecule by substrate effects: A first principles study	5
Functionalized semiconducting carbon nanotube arrays for gas phase explosives detection	5
Surface functionalization of polypropylene nanoparticles in a pulsed low pressure air plasma discharge	5
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 approach	4
A comparative analysis of the vibrational and structural properties of nearly incommensurate overlayer systems	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
Insight into the effect of alloying on the adsorption of benzene on Ag(100) surface: DFT calculations	4
CO–induced roughening of Cu(111): formation and detection of reactive nanoclusters on metal surfaces	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
Water activation and reaction with ethane to form CO2(g) and H2(g) on a Mn/Au surface	4
Editorial Board	4
Imaging three phases of iodine on Ag (111) using low-temperature scanning tunneling microscopy	4
Electronic fingerprints for diverse interactions of methanol with various Zn-based systems	4
Exploring the atomic-scale dynamics of Fe3O4(001) at catalytically relevant temperatures using FastSTM	4

DFT study on TiO2 facet-dependent As(III) oxidation process: Importance of As(IV) species	4
Theoretical study on adsorption and dissociation of Li3BO3 and LiBO2 molecules on Zr(0 0 0 1)	4
Methanol gas sensing properties of transition metals (V, Cr, and Mn)-doped BC3 flake	4
The extended Ising model Hamiltonian for order-disorder phase transition on the clean Si (001) surface	4
External stress as a way to control Au(111) reconstruction	4
Single atom alloys 2.0: Exploiting undercoordination for stronger dissociative CH4 chemisorption	4
The type-II PtSe2/WS2 van der Waals heterostructure: A high efficiency water-splitting photocatalyst	4
SIMS studies of hydrogen interaction with the TiFe alloy surface: hydrogen influence on secondary ion yields	4
Structural, magneto-electronic, and electric transport properties of pentagonal PdSe	4
Elemental Distribution and Melting Characteristics of FeNi nanoparticles on W(110) surfaces	4
Alteration of the inter-chain distance between Au atomic wires on Si(111) induced by Tl adsorption	4
Editorial Board	4
Local effects during ion scattering on adsorbate-covered surfaces	4
STM study of surface restructuring of oxidized Cu(100)	4
DFT study of small Re-Pt clusters supported on γ-Al2O3	4
Fe-Phthalocyanine on Cu(111) and Ag(111): A DFT+vdWs investigation	4
Ligand-functionalized surfaces for chemoselective heterogeneous catalysis	4
Editorial Board	4
Bandgap reduction at wrinkles on the cleavage surfaces of GeSe single crystals	4
The reaction of thiols on a model gold catalyst leads to the formation of thiolates capable of self-coupling and of displacing carboxylic acids	4
Geometric effect of high-resolution electron energy loss spectroscopy on the identification of plasmons: An example of graphene	4
Epitaxial growth of highly-aligned MoS2 on c-plane sapphire	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
Systematic computational study of oxide adsorption properties for applications in photocatalytic CO2 reduction	4
Editorial Board	4
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) interface	4
First-principles calculation of the resistance to lead-bismuth eutectic corrosion on Fe (111) surface of austenitic stainless steel	4
Synthesis of Van der Waals stretched antimonene via remote epitaxy	4
Kinetics and the crystallographic structure of bismuth during liquefaction and solidification on an insulating substrate	4
Atomic-level insights into single-layer Co-promoted MoS2 clusters supported on a rutile TiO2(110) model oxide support	4
Electronic and vibrational spectra of substitutional pair-defects of Boron and Nitrogen atoms in graphene and graphane	4
Mechanistic study of CO2 hydrogenation to C1 products on molybdenum step site	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
Structural analysis and stable length of Au induced nanowires on Ge(001)	3
Growth and electronic structure of the nodal line semimetal in monolayer Cu2Si on Cu(111)	3
Insights into the interaction of nitrobenzene and the Ag(111) surface: A DFT study	3
Editorial Board	3
High-throughput theoretical optimization of the selective reduction reaction of NO with NH3 on metal-organic frameworks	3
Theoretical study of the initial stages of Ba growth on Si(100) substrate	3
First-principles study of different oxidation process on Al(111) and Cu(111): Metal pulled-off effect	3
Effect of embedded Cr on the structural phase transition of In/Si(111)4 × 1	3
Preventing H2S poisoning of dense Pd membranes for H2 purification using an electric-field: An Ab initio study	3
A DFT study on electrocatalytic performance of 12CaO·7Al2O3 (C12A7) with electrolytic LiI applied in DSSCs	3
Crystal facet-dependent product selectivity of CO2 reduction reaction on indium revealed by first-principles calculations	3
Steps and catalytic reactions: CO oxidation with preadsorbed O on Rh(553)	3
Effect of tensile strain on photoelectric properties of C-doped SnSe2 system	3
Infrared Reflection-Absorption Spectroscopy (IRRAS) applied to oxides: Ceria as a case study	3
Adsorption and dissociation of NO2	3
Surface band structure of the reconstructed Ir(001)-(5	3
On the adsorption of different tetranaphthylporphyrins on Cu(111) and Ag(111)	3
Asymmetric distortion of orbital hybridization at halogen-doped IrO2 monolayers for acidic water electrolysis	3
The 7×3	3
Insight into the effects of gas molecules-adsorbed on 2D-FeS2: A DFT study	3
A novel MoS2/Pd5 nanocluster heterojunction system with improved surface reactivity for efficient gas sensing: A DFT study	3
Adsorbate-induced adatom formation on Au-Cu bimetallic alloys and its possible consequences for CO2 electroreduction	3
First principles calculation on cohesion properties of PdCu-Mo2C interfaces	3
Computational insight into the selectivity of γ-valerolactone hydro	3
Abnormal adsorption of lithium on the graphene surface of graphene/dT(H)-MoS2 heterostructures	3
Surface Gibbs free energy analyses of Sr segregation in lanthanum strontium iron oxide	3
Editorial Board	3
Electronic and reactivity changes in epitaxially grown Ce1-xZrxO2-δ (111) thin films	3
Feasibility of Mo atom anchoring in h-BP monolayer for electric reduction of NO molecule	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
Impact of Ni doping on the catalytic activity and stability of RuO2 electrocatalyst for the oxygen evolution reaction in acidic media	3
Analysis of the adsorption characteristics of gasification pollutants (HCl, COS, H2S, NH3 and HCN) on Ti-anchored graphene substrates	3
Editorial Board	3
LEED-IV analyses of tellurium adsorbate structures on iridium and gold surfaces	3
Density functional theory study of trends in water dissociation on oxygen-preadsorbed and pure transition metal surfaces	3
Editorial Board	3
Role of facet in the competitive pathway of ethylene epoxidation	3
Nitrogen vacancies in monolayer WSi2N4 for hydrogen evolution reaction: A first-principles study	3
Adsorption and dissociation of 2-mercaptobenzothiazole on Cu (1 1 1): A DFT study	3
Hydrodynamic fluctuations, diffusion and correlation functions in systems of particles adsorbed on solid surfaces	3
Nitrogen, oxygen, and hydrogen bonding and thermal stability of ambient exposed nitrogen-terminated H-diamond (111) surfaces studied by XPS and HREELS	3
Graphene oxide as a potential carrier or remover for flotation collectors: A molecular dynamics study	3
Time-resolved ambient pressure x-ray photoelectron spectroscopy: Advancing the operando study of ALD chemistry	3
Bi layers on the Mo(112) surface: A DFT study	3
Retarded room temperature Hamaker coefficients between bulk elemental metals	3
Analytical approach for the collective diffusion: Multicomponent mixture of particles coadsorbed on a multisite square lattice	3
Tailoring the redox capabilities of organic ligands for metal-ligand coordination with vanadium single-sites	3
Substrate-modulation effect in on-surface synthesis	3
Tuning the Product Selectivity of Single-Atom Alloys by Active Site Modification	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
Annealing-induced void formation in SiO2 layers on Si substrates: Influence of surface orientation and hydrocarbon exposure	3
Editorial Board	3
Editorial Board	3
Hole-mediated ferromagnetic coupling in two-dimensional CrI3/VSe2 van der Waals heterostructures	3
A DFT study on the role of oxygen vacancy on m-ZrO2 (1¯	2
Editorial Board	2
Substrate-directed chiral selectivity of molecular self-assembled and covalent structures	2
Subsurface nitrogen bonding and thermal stability of low-energy nitrogen implanted H-Diamond (100) surfaces studied by XPS and HREELS	2
Reaction-Driven Formation of Ag-Cu Alloy Nanostructures from Cu@Ag Core-Shell Nanoparticles Analyzed by Moirè Patterns Using Environmental TEM Images	2
Comparative density functional theory study for predicting oxygen reduction activity of single-atom catalyst	2
Electrical activity of aluminum, boron, and n-type impurities defe	2