Surface Science

Article	Citations
Editorial Board	38
Editorial Board	36
Core-level photoelectron spectroscopy study on the buffer-layer formed in approximately atmospheric pressure argon on n-type and semi-insulating SiC(0001)	31
Elevated melting of hydrogen-disordered ice confined by MoS2 nanotubes: A molecular dynamics study of dual confinement geometries	30
Adsorption of dihalogen molecules X2 (X = F, Cl, Br and I) on the Fe/W(110) substrate	30
Methanol adsorption and dissociation on GaP(110) studied by ambient pressure X-ray photoelectron spectroscopy	27
Temperature-dependent friction coefficient on flat graphite plane	24
Interaction between electric dipoles on co-adsorption energy of CO molecules and O atoms on Rh surface	24
Optimizing the performance of lithium-sulfur battery cathodes: A first-principles study on MnP Co-doped MoS2	23
Understanding the effects of manganese and zinc promoters on ferrite catalysts for CO2 hydrogenation to hydrocarbons through colloidal nanocrystals	21
Theoretical insights into CO oxidation activities on CeO2(111) steps	21
Study on the flotation mechanism of cobalt-bearing pyrite: A DFT calculation	21
First-principles investigation of electrified monolayered MoS2/water interface	20
Exploration of Ag-assisted oxygen etching on epitaxial graphene	20
A first-principles and mesoscopic model analysis for pair, trio, and quarto interactions of Au adatoms on Ag(100)	19
Temperature-dependent optical transmittance and gas sensing mechanism of MnSnO3 nanocrystalline thin-films through the nebulizer spray pyrolysis (NSP) technique	19
Which crystal structure is present on the surface of Ti2<	19
A DFT study on [BMIM] [BF4]/H2O mixtures for enhanced CO2 electroreduction on Ag(111)	19
First-principles study of dehydrogenation on group IV elements Si, Ge, or Sn doped MgH2(110) surface	19
Square Fe–TPyP metal–organic framework on Ag(100) showing high/low junction variants and dose-dependent growth	18
Nonmetal (B, C, N, O, F) doping regulates the electron distribution of monolayer MoS2 for Hg0 adsorption	18
Effects of co-adsorbed water on different bond cleavages involved in acetic acid decomposition on Pt (111)	17
Surface science studies on electron-induced reactions of NH3 and their perspectives for enhancing nanofabrication processes	17
The synergistic effect of W-modification and oxygen vacancies on ZnO for detecting NO2: A DFT study	17
DFT study of transition metal-doped HfS2 monolayers for detection of thermal runaway gases in lithium-ion batteries	17

Surface Debye temperature determination from LEED: correlation to defects in epitaxial films	16
Reconstruction of calcite (10.4) manifests itself in the tip-assisted diffusion of water	15
Tunable optical and electronic properties of monolayer MoS	15
Electronic and magnetic properties of Mn-doped and Mn-X (F, Cl, Br, I) co-doped modulated monolayer SnSe2	14
Prediction of new Dion-Jacobson (DJ) phase KX2Ta3O10 (X = Sr, Mg) with excellent electronic, optical, and photocatalytic properties for water-splitting applications	14
Editorial Board	14
C6N8 carbon-nitride monolayer as a sensitive SERS-active sensor and carrier for methimazole: DFT, solvent and docking insights	14
Ordering of copper phthalocyanine films on functionalized Si(111)	13
Structural investigation of flat overlayer and surface alloy of Sn on Mo(110)	13
Editorial Board	13
ReaxFF MD simulation on the deterioration of Fe2O3 passivation film in the hydrochloric acid coupled with mechanical processing	12
Iodine adsorption on the Ag(110) surface: Uniaxial compression and iodide growth	12
Hydrogen interlayer adsorption on Ti-functionalized Mg(0001). A density functional theory research	12
Selenium (VI) removal by volcanic ash material characterized by X-ray absorption spectroscopy	12
A first principles study on the adsorbate-adsorbate interactions on the CdTe(111) surface with Cd, Te, Zn, and Se adatoms	12
The CO oxidation on Mn atom embedded in N vacancy of C3N monolayer: A DFT-D study	12
A comparative analysis of different van der Waals treatments for molecular adsorption on the basal plane of 2H-MoS2	12
Comparative theoretical study of Al- and Ga-doped T-graphene for enhanced NO sensing	12
Editorial Board	12
Atomic structure and peculiarities of the electronic properties of Br layers on Ag(111) at different coverages	12
Editorial Board	11
Interfacial molecular structure and orientation evolution of the polystyrene under confinement during annealing revealed by sum frequency generation vibrational spectroscopy	11
Relativistic effects at surfaces and interfaces	11
Adsorbate-induced effects on the H− ion collisions with Na/Ag(111) and K/Ag(111) surfaces	11
Spatial evolution of the electronic states near a defect in 1T-TaS₂	11
Editorial Board	11
Identification of environment-dependent dominant and metastable doped NiO(110) surfaces	11
Editorial Board	11
A two-dimensional non-metallic anode material for lithium-ion batteries with superior capacity and stability	10
Interlayer covalent interaction of graphene enhancing the formation of C₂ products in CO₂ reduction reaction electrocatalyzed by Cu single atom catalysts	10
Scanning tunneling microscopy and spectroscopy of NiTe2	10
Revealing the H-bonding nature of water bilayers on Au(111)	10
Mechanical properties, optoelectronic response, and carrier transport in SnSb monolayer: A first-principles study	10
The adsorption and XPS of triphenylamine-based organic dye molecules on rutile TiO2(110) prepared by UHV-compatible electrospray deposition	10
Theoretical study on surface stability, distortion and oxygen adsorption behavior of TiZrHfNb high entropy alloys	10
Mechanistic insights into the oxygen reduction reaction on the Fe-N4/C single-atom catalysts: Spectator species and solvent as the key driving force	9
Editorial Board	9
Growth kinetics of a perfectly flat Bi(110) film during low-temperature deposition and subsequent annealing	9
Reactivity of graphene-supported Co clusters	9
Bismuth as a buffer layer for metal contact with silicon carbide studied by In situ photoelectron spectroscopy	9
Rationalizing the “anomalous” electrochemical Stark shift of CO at Pt(111) through vibrational spectroscopy and density-functional theory calculations	9
Modeling the phase boundaries in Cu(100)-(2√2 × √2)R45°-O missing row reconstruction (MRR) structure	9
Desorption activation energy of hydrogen from the Si (111)1x1: H surface studied by optical sum frequency generation and second harmonic generation	9
Adsorption and disproportionation of carbon monoxide on faceted-gold surfaces and edges	9
Mn high magnetic moments for surface ordered alloys of MnxAu1− on Cu(001) and Ag(001): density functional calculations	9
Transforming the electronic properties of phosphorene through charge transfer superatomic doping	9
Theoretical evaluation of M/H-magadiite and Al modified M/H-[Al]-magadiites single-atom catalysts (M = Ag, Au, Pd, and Pt)	8
First-principles prediction of a novel 2D InAs/PtSe2 direct Z-scheme van der Waals heterojunction for overall water-splitting	8
A density functional theory study of thiophene and pyridine adsorption on Pt/Rh-doped Cu (100) surface	8
Editorial Board	8

Boronic acid adsorption on TiO2 rutile (110): A DFT+U study	8
Structural and electronic properties of single-wall carbon nanotubes (5, m) by density functional based tight binding plus	8
First principles modeling of CO2 adsorption on (100), (010), and (001) surfaces of wollastonite for applications in enhanced rock weathering	8
Adsorption of trimethylaluminum on period 4 and 5 transition metal surfaces	8
The effect of biaxial strain on the optoelectronic properties of a single-layer 2H-GaS system with S vacancies	8
H2 dissociation barrier governed by antibonding-state center in defective graphene-supported Cu19 cluster	8
Surface grain orientation mapping using grazing incidence X-ray diffraction	8
In-situ near-ambient-pressure photoelectron spectroscopy investigations of high-work-function MoO3 on 4H-SiC(0001)	8
Preface - Young Investigator 2023	8
An STM study on the diffusion of O atoms on a CO-covered Ru(0001) surface—The role of domain boundaries	8
Adsorption behavior of Cl2 on TiC0.89O0.11(001) surface based on the first principle calculation	7
Observing an ordered surface phase by B deposition on Cu(110)	7
The rise of electrochemical surface science: From in situ interface structure to operando dynamics	7
“Single-atom” catalysis: An opportunity for surface science	7
Adsorption and sensing SF6 decomposed gases; SO2, SO2F2, SOF2, H2S, and HF on Fe and Co decorated monolayer BC6N. First-principles study	7
Formation of germanene with free-standing lattice constant	7
Theoretical study on the effects of alloying elements on oxygen-adsorption properties of the Ti2AlNb surface	7
Adsorption and gas-sensitive properties of TM (Rh, Pd, Pt) modified Ti3C2F2 for SO2, NO2 and NH3 gas molecules: A DFT study	7
Preface - Young Investigator Special issue 2022	7
First-principles study of NO adsorption on defective hexagonal boron nitride monolayer	7
Hydrogen complexes on single-atom alloys: A combined DFT – Kinetic Monte Carlo study	7
Self-assembled and crystalline films of rubrene grown on Cd(0001) surface	7
Strain effects on the adsorption behavior of PtS2 monolayer as anchoring material for lithium-sulfur batteries: A DFT study	7
DFT-based mesoscopic interactions of N adatoms on Cu(100)	6
On-surface stepwise dehalogenative homocoupling of 2,7-dibromotriphenylene on Au(111) surface	6
Editorial Board	6
Dimer adsorption and identification for various spiropyran-based molecular switches using Molecular Mechanics calculations	6
Ab initio thermodynamic and kinetic modeling of molecular adsorption and reaction properties on PuO2(111) surface under exposure to environmental gases	6
Coverage-dependent study of nickel tetraphenyl-porphyrin on Au(332) and Au(788)	6
Selective hydrogenation of acetylene to ethylene: Performance of a Pt monolayer over an α-WC(0001) surface for binding and hydroconversion of acetylene	6
Charge transfer at interfaces of copper clusters on TiO2(110) and SiOx	6
Adsorption and sensing properties of Pdn (n=1- 4) doped Janus WSSe for characteristic gases (CO, CO2, CH4, C2H4) in power transformer: A DFT study	6
Role of oxygen vacancies in CO2 methanation over zirconia: A mechanistic DFT and microkinetic study	6
Effect of surface on internal structure and apparent lattice parameter of nanocrystalline SiC grains modelled by molecular dynamics simulations	6
Adsorption and sensing performances of transition metal doped ZnO monolayer for CO and NO: A DFT study	6
Reactivity of a model SCILL: Influence of co-adsorbed [C2C1Im][OTf] on the dehydrogenation of dimethylamine on Pt(111)	6
Stability and dissolution of single-crystalline iron oxide thin films in electrochemical environments	6
Heterogeneous catalytic reaction of NO2 to HONO on hematite	6
First-principles study on the adsorption behavior of ZnO and Mn-doped ZnO with CO and NH3 gases	6
The mechanism of catalytic degradation of secnidazole by semiconductor titanium dioxide: A density functional theory study	6
Scanning tunneling microscopy of MnO ultrathin films on Au(111)	6
SO2 oxidation with H2O on low surface coverage Pt(111): A density functional theory investigation	6
Modeling the self-assembly of L-cysteine molecules on the Au(111) surface: A lattice model approach	6
Corrigendum to Functionalized Silica Nanoparticles within a Multicomponent Oil Emulsion by molecular dynamic study	6
First principles study on the electronic structure and photocatalytic performance of MoS2 monolayer via phosphorus and halogen (F, Cl, Br, and I) co-doping	6
The effects of chlorine-containing species on cinnabar: A density functional theory investigation into the surface adsorption reactivity of mercury sulfide	5
Understanding ZnO surface defects from first-principles simulation	5
Comparison of different approaches to texturing monocrystalline silicon wafers for solar cell applications	5
Bilayer-by-bilayer growth of vanadyl phthalocyanine molecules on Bi(111) surface	5
Growth of an Fe buckled honeycomb lattice on Be(0001)	5
Growth and atomic structure of twisted bilayer graphene formed on Ni(111) by segregation	5
Straight sections of step edges on a NiAl(110) curved single crystal surface used to calculate an approximation of step formation energy	5
CO2 adsorption on a K-promoted MgO surface: A DFT theoretical study	5
Functionalized silica nanoparticles within a multicomponent oil emulsion by molecular dynamic study	5
Significance of different dopamine species as reducing agents of graphene oxide: Fundamental aspects	5
Theoretical investigation of NH3 nitridation on Cl-terminated Si(100)-2 × 1 surfaces	5
First-principles calculations of Mn incorporation into GaAs(110)	5
The evolution of model Rh/Fe3O4(001) catalysts in hydrogen environments	5
Adsorption of noble fission gas atoms Xe and Kr on Ti- and V-based bare MXenes: An ab-initio DFT investigation	5
Boron nanostructure formation on Mo(112) surface	5
Aldol condensation of acetaldehyde on oxidized and sputtered Mo(100) surfaces	5
Erratum to “Reactivity of graphene-supported Co clusters”	5
Ag growth on the Ag2Bi Rashba alloy	5
Adsorption of ethyl ether on graphene/silicon – Theory and experiment	5
Effect of hydrogen concentration on the friction evolution mechanism of few-layer graphene: A molecular dynamics study in nanoscratch processes	5
Investigation of coverage dependence of the stretching frequency of CO adsorbed on Pd surfaces at low coverage limits	5
Surface transformation thermodynamics of alkaline earth carbonates using first-principles calculations	5
Theoretical study of gas-sensitive properties of O+Pd13 clusters	5
Friction characteristics in graphene/MoS2 heterojunction	5
First-principles investigation of nitrobenzene adsorption and activation on Cu, Ag, and Au clusters: Geometrical, energetic, and electronic insights	5
Competitive adsorption and interfacial structure of multicomponent gas on Ni surfaces: A molecular dynamics study	5
Editorial Board	5
Reproducibility of magnetron-sputter co-deposited ZrCu metallic glasses	5
Properties and self-adsorptions for ZrC low-index surfaces: A first-principles study	5
Phosphonic acid adsorption on α	5
Surface properties of liquid alkali and alkaline earth metals: A theoretical and simulation approach	5
Growth, structure, and morphology of ultra-thin tin oxide phases forming on Pt 4
CO–induced roughening of Cu(111): formation and detection of reactive nanoclusters on metal surfaces	4
First-principles study on the effects of X (X = O, Se, P, Cl) Doping on the electronic structure and optical properties of defective monolayer WS2	4
Analyzing the capture of volatile polonium-210 in lead-bismuth eutectic coolant environments on metallic Pb, Pt, Au, and Cu (1 1 1) adsorption surfaces based on density functional theory	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
The type-II PtSe2/WS2 van der Waals heterostructure: A high efficiency water-splitting photocatalyst	4
Structural, magneto-electronic, and electric transport properties of pentagonal PdSe	4
Multifaceted exploration of Sr2XMoO6 (X=Fe, Cr) double perovskites: Electronic, optical, and thermoelectric insights	4
Electronic fingerprints for diverse interactions of methanol with various Zn-based systems	4
Water activation and reaction with ethane to form CO2(g) and H2(g) on a Mn/Au surface	4
Editorial Board	4
Theoretical investigation of transition metal-doped CrSe₂ monolayer as a high-performance gas sensor for CO, SO₂, NO, and NO₂ detection	4
Editorial Board	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
Elemental Distribution and Melting Characteristics of FeNi nanoparticles on W(110) surfaces	4
The extended Ising model Hamiltonian for order-disorder phase transition on the clean Si (001) surface	4
H2O-based atomic layer deposition mechanism of aluminum oxide using trimethylaluminum	4
Editorial Board	4
Growth and Ag-encapsulation of Pt islands on Ag(111) at room temperature	4
Insight into the effect of alloying on the adsorption of benzene on Ag(100) surface: DFT calculations	4
First-principles study on the effect of ceramic doping on the adsorption and migration behavior of Al atoms on TiN surfaces	4
Exploring the atomic-scale dynamics of Fe3O4(001) at catalytically relevant temperatures using FastSTM	4
STM image contrast of arachidic acid on graphite: A DFT study	4
Bandgap reduction at wrinkles on the cleavage surfaces of GeSe single crystals	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
The investigation of initial decomposition paths of methyltrichlorosilane on (0001) and (0001	4
Renewable adsorption/desorption of sarin on TM-doped CNTs: First principle calculations	4
Prediction of electronic structure and magnetic properties of 3d transition-metal doped monolayer MoSi2P4	4
A type-II two-dimensional Blue-P/Al2SO van der Waals heterostructure with the potential for photovoltaics and photocatalysis applications	4
DFT study of small Re-Pt clusters supported on γ-Al2O3	4
Combined energy and TOF analyses of low-energy elastic recoil detection for analyzing the topmost surface of atomic deuterium-irradiated rutile TiO 4
Atomic-level insights into single-layer Co-promoted MoS2 clusters supported on a rutile TiO2(110) model oxide support	4
Adsorption of organic molecules on titania: The advantages of using bond orders to gauge interaction strength	4
Kinetics and the crystallographic structure of bismuth during liquefaction and solidification on an insulating substrate	4
Systematic computational study of oxide adsorption properties for applications in photocatalytic CO2 reduction	4
Ligand-functionalized surfaces for chemoselective heterogeneous catalysis	4
Synthesis of Van der Waals stretched antimonene via remote epitaxy	4
Single atom alloys 2.0: Exploiting undercoordination for stronger dissociative CH4 chemisorption	4
Editorial Board	4
Alteration of the inter-chain distance between Au atomic wires on Si(111) induced by Tl adsorption	4
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
First-principles calculation of the resistance to lead-bismuth eutectic corrosion on Fe (111) surface of austenitic stainless steel	4
Local effects during ion scattering on adsorbate-covered surfaces	4
STM study of surface restructuring of oxidized Cu(100)	4
The effect of Al component on the adsorption structure of doped precursors on the NH2covered AlxGa1-xN(0001) surfaces	4
Analytical approach for the collective diffusion: Multicomponent mixture of particles coadsorbed on a multisite square lattice	3
Density functional theory study of trends in water dissociation on oxygen-preadsorbed and pure transition metal surfaces	3
DFT study on TiO2 facet-dependent As(III) oxidation process: Importance of As(IV) species	3
Editorial Board	3
Methanol gas sensing properties of transition metals (V, Cr, and Mn)-doped BC3 flake	3
Industrial exhaust gases sensors application of Pd-, Pt-, and Rh-doped MoSTe monolayers: A DFT study	3
First principles study on the early nucleation process of carbon nanotubes on Ni (1 1 1) surface	3
Analysis of the adsorption characteristics of gasification pollutants (HCl, COS, H2S, NH3 and HCN) on Ti-anchored graphene substrates	3
Mechanistic study of CO2 hydrogenation to C1 products on molybdenum step site	3
Surface Gibbs free energy analyses of Sr segregation in lanthanum strontium iron oxide	3
Effect of tensile strain on photoelectric properties of C-doped SnSe2 system	3
Density functional theory based investigation of gas adsorption and reactivity on Stanene Nanosheets	3
A systematic investigation on the surface properties of Ti2AlC via first-principles calculations	3
Hole-mediated ferromagnetic coupling in two-dimensional CrI3/VSe2 van der Waals heterostructures	3
Graphene oxide as a potential carrier or remover for flotation collectors: A molecular dynamics study	3
Substrate-modulation effect in on-surface synthesis	3
Preventing H2S poisoning of dense Pd membranes for H2 purification using an electric-field: An Ab initio study	3
Editorial Board	3
Bi layers on the Mo(112) surface: A DFT study	3
First-principles computational design of Y-WS2 monolayer for selective detection of SF6 decomposition gases toward sustainable environmental engineering applications	3
Electronic and vibrational spectra of substitutional pair-defects of Boron and Nitrogen atoms in graphene and graphane	3
Time-resolved ambient pressure x-ray photoelectron spectroscopy: Advancing the operando study of ALD chemistry	3
Molecular Dynamics Simulations of Pt Thin Films Deposited on Silicon Substrate via Physical Vapor Deposition	3
Integrated DFT, QTAIM, and Monte Carlo simulation study of –CF3 substituted phenol derivatives as efficient corrosion inhibitors for iron and copper in dry environments	3
Flexible contact and friction of suspended h-BN dominated by adhesion	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
Abnormal adsorption of lithium on the graphene surface of graphene/dT(H)-MoS2 heterostructures	3
Editorial Board	3
A novel MoS2/Pd5 nanocluster heterojunction system with improved surface reactivity for efficient gas sensing: A DFT study	3
Electronic and reactivity changes in epitaxially grown Ce1-xZrxO2-δ (111) thin films	3
Adsorption of CO2 on N-doped carbon materials: the effect of the subsurface layer	3
First-principles study of different oxidation process on Al(111) and Cu(111): Metal pulled-off effect	3
High-throughput theoretical optimization of the selective reduction reaction of NO with NH3 on metal-organic frameworks	3
Insights into the interaction of nitrobenzene and the Ag(111) surface: A DFT study	3
Stability, electronic structure, and photocatalytic water‑splitting performance of monolayer Li2WS4: A first‑principles study	3
Retarded room temperature Hamaker coefficients between bulk elemental metals	3
Theoretical study on adsorption and dissociation of Li3BO3 and LiBO2 molecules on Zr(0 0 0 1)	3
Computational insight into the selectivity of	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
Nitrogen vacancies in monolayer WSi2N4 for hydrogen evolution reaction: A first-principles study	3
Surface band structure of the reconstructed Ir(001)-(5×1) surface	3
Real-space imaging and X-ray photoelectron spectroscopy of nitrogen segregation structures on Fe(100)	3
Switching azobenzene derivatives on Au(111) analyzed by advanced computer vision methods	3
Effect of functional groups on VOCs adsorption by activated carbon: DFT study	3
Editorial Board	3
Insight into the effects of gas molecules-adsorbed on 2D-FeS2: A DFT study	3
Editorial Board	3
LEED-IV analyses of tellurium adsorbate structures on iridium and gold surfaces	3
Editorial Board	3
A comparative theoretical study of the mechanism of ammonia decomposition on various Co/Ni catalysts using density functional theory	3
The surface chemical bond of a nonbenzenoid aromatic hydrocarbon: Acepleiadylene versus pyrene	3
Nitrogen, oxygen, and hydrogen bonding and thermal stability of ambient exposed nitrogen-terminated H-diamond (111) surfaces studied by XPS and HREELS	3