Surface Science

Article	Citations
Editorial Board	37
Editorial Board	29
Core-level photoelectron spectroscopy study on the buffer-layer formed in approximately atmospheric pressure argon on n-type and semi-insulating SiC(0001)	28
Adsorption of dihalogen molecules X2 (X = F, Cl, Br and I) on the Fe/W(110) substrate	26
Study on the flotation mechanism of cobalt-bearing pyrite: A DFT calculation	25
Elevated melting of hydrogen-disordered ice confined by MoS2 nanotubes: A molecular dynamics study of dual confinement geometries	25
Methanol adsorption and dissociation on GaP(110) studied by ambient pressure X-ray photoelectron spectroscopy	24
Temperature-dependent friction coefficient on flat graphite plane	24
First-principles investigation of electrified monolayered MoS2/water interface	23
Interaction between electric dipoles on co-adsorption energy of CO molecules and O atoms on Rh surface	23
Theoretical insights into CO oxidation activities on CeO2(111) steps	22
Understanding the effects of manganese and zinc promoters on ferrite catalysts for CO2 hydrogenation to hydrocarbons through colloidal nanocrystals	20
Adsorption, self-assembly and self-metalation of tetra-cyanophenyl porphyrins on semiconducting CoO(100) films	20
Optimizing the performance of lithium-sulfur battery cathodes: A first-principles study on MnP Co-doped MoS2	20
Exploration of Ag-assisted oxygen etching on epitaxial graphene	20
Surface science studies on electron-induced reactions of NH3 and their perspectives for enhancing nanofabrication processes	19
Surface Debye temperature determination from LEED: correlation to defects in epitaxial films	19
First-principles study of dehydrogenation on group IV elements Si, Ge, or Sn doped MgH2(110) surface	19
The synergistic effect of W-modification and oxygen vacancies on ZnO for detecting NO2: A DFT study	19
A first-principles and mesoscopic model analysis for pair, trio, and quarto interactions of Au adatoms on Ag(100)	19
A DFT study on [BMIM] [BF4]/H2O mixtures for enhanced CO2 electroreduction on Ag(111)	18
Tunable optical and electronic properties of monolayer MoS	18
Temperature-dependent optical transmittance and gas sensing mechanism of MnSnO3 nanocrystalline thin-films through the nebulizer spray pyrolysis (NSP) technique	17
Which crystal structure is present on the surface of Ti2<	17
C6N8 carbon-nitride monolayer as a sensitive SERS-active sensor and carrier for methimazole: DFT, solvent and docking insights	17

Nonmetal (B, C, N, O, F) doping regulates the electron distribution of monolayer MoS2 for Hg0 adsorption	16
Reconstruction of calcite (10.4) manifests itself in the tip-assisted diffusion of water	16
Effects of co-adsorbed water on different bond cleavages involved in acetic acid decomposition on Pt (111)	16
DFT study of transition metal-doped HfS2 monolayers for detection of thermal runaway gases in lithium-ion batteries	15
Square Fe–TPyP metal–organic framework on Ag(100) showing high/low junction variants and dose-dependent growth	15
A comparative analysis of different van der Waals treatments for molecular adsorption on the basal plane of 2H-MoS2	14
Editorial Board	14
Electronic and magnetic properties of Mn-doped and Mn-X (F, Cl, Br, I) co-doped modulated monolayer SnSe2	14
Structural investigation of flat overlayer and surface alloy of Sn on Mo(110)	13
Ordering of copper phthalocyanine films on functionalized Si(111)	13
Selenium (VI) removal by volcanic ash material characterized by X-ray absorption spectroscopy	13
Editorial Board	13
Hydrogen interlayer adsorption on Ti-functionalized Mg(0001). A density functional theory research	12
Comparative theoretical study of Al- and Ga-doped T-graphene for enhanced NO sensing	12
Iodine adsorption on the Ag(110) surface: Uniaxial compression and iodide growth	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
Editorial Board	12
Atomic structure and peculiarities of the electronic properties of Br layers on Ag(111) at different coverages	12
ReaxFF MD simulation on the deterioration of Fe2O3 passivation film in the hydrochloric acid coupled with mechanical processing	12
Desorption activation energy of hydrogen from the Si (111)1x1: H surface studied by optical sum frequency generation and second harmonic generation	12
Revealing the H-bonding nature of water bilayers on Au(111)	11
Editorial Board	11
Identification of environment-dependent dominant and metastable doped NiO(110) surfaces	11
Adsorbate-induced effects on the H− ion collisions with Na/Ag(111) and K/Ag(111) surfaces	11
Editorial Board	11
Adsorption and disproportionation of carbon monoxide on faceted-gold surfaces and edges	11
Relativistic effects at surfaces and interfaces	11
Editorial Board	10
Interlayer covalent interaction of graphene enhancing the formation of C₂ products in CO₂ reduction reaction electrocatalyzed by Cu single atom catalysts	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	10
The adsorption and XPS of triphenylamine-based organic dye molecules on rutile TiO2(110) prepared by UHV-compatible electrospray deposition	10
Modeling the phase boundaries in Cu(100)-(2√2 × √2)R45°-O missing row reconstruction (MRR) structure	10
Reactivity of graphene-supported Co clusters	10
Editorial Board	10
Spatial evolution of the electronic states near a defect in 1T-TaS₂	10
Bismuth as a buffer layer for metal contact with silicon carbide studied by In situ photoelectron spectroscopy	10
Interfacial molecular structure and orientation evolution of the polystyrene under confinement during annealing revealed by sum frequency generation vibrational spectroscopy	10
Scanning tunneling microscopy and spectroscopy of NiTe2	10
Theoretical study on surface stability, distortion and oxygen adsorption behavior of TiZrHfNb high entropy alloys	10
A two-dimensional non-metallic anode material for lithium-ion batteries with superior capacity and stability	10
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
Surface grain orientation mapping using grazing incidence X-ray diffraction	9
Mn high magnetic moments for surface ordered alloys of MnxAu1− on Cu(001) and Ag(001): density functional calculations	9
Boronic acid adsorption on TiO2 rutile (110): A DFT+U study	9
First principles modeling of CO2 adsorption on (100), (010), and (001) surfaces of wollastonite for applications in enhanced rock weathering	9
Theoretical evaluation of M/H-magadiite and Al modified M/H-[Al]-magadiites single-atom catalysts (M = Ag, Au, Pd, and Pt)	9
First-principles prediction of a novel 2D InAs/PtSe2 direct Z-scheme van der Waals heterojunction for overall water-splitting	9
H2 dissociation barrier governed by antibonding-state center in defective graphene-supported Cu19 cluster	9

Structural and electronic properties of single-wall carbon nanotubes (5, m) by density functional based tight binding plus	9
Rationalizing the “anomalous” electrochemical Stark shift of CO at Pt(111) through vibrational spectroscopy and density-functional theory calculations	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
“Single-atom” catalysis: An opportunity for surface science	8
An STM study on the diffusion of O atoms on a CO-covered Ru(0001) surface—The role of domain boundaries	8
Preface - Young Investigator 2023	8
Preface - Young Investigator Special issue 2022	8
A density functional theory study of thiophene and pyridine adsorption on Pt/Rh-doped Cu (100) surface	8
Transforming the electronic properties of phosphorene through charge transfer superatomic doping	8
Editorial Board	8
Self-assembled and crystalline films of rubrene grown on Cd(0001) surface	8
Adsorption and gas-sensitive properties of TM (Rh, Pd, Pt) modified Ti3C2F2 for SO2, NO2 and NH3 gas molecules: A DFT study	7
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
Hydrogen complexes on single-atom alloys: A combined DFT – Kinetic Monte Carlo study	7
Theoretical study on the effects of alloying elements on oxygen-adsorption properties of the Ti2AlNb surface	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
The rise of electrochemical surface science: From in situ interface structure to operando dynamics	7
Heterogeneous catalytic reaction of NO2 to HONO on hematite	7
First-principles study of NO adsorption on defective hexagonal boron nitride monolayer	7
Strain effects on the adsorption behavior of PtS2 monolayer as anchoring material for lithium-sulfur batteries: A DFT study	7
Unraveling the Stepwise Oxidation of Pyrite (1 0 0) Surface in H2O and O2 Environments: A First-Principles Insight	7
DFT-based mesoscopic interactions of N adatoms on Cu(100)	7
Coverage-dependent study of nickel tetraphenyl-porphyrin on Au(332) and Au(788)	6
Charge transfer at interfaces of copper clusters on TiO2(110) and SiOx	6
Role of oxygen vacancies in CO2 methanation over zirconia: A mechanistic DFT and microkinetic study	6
Scanning tunneling microscopy of MnO ultrathin films on Au(111)	6
Reactivity of a model SCILL: Influence of co-adsorbed [C2C1Im][OTf] on the dehydrogenation of dimethylamine on Pt(111)	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
Stability and dissolution of single-crystalline iron oxide thin films in electrochemical environments	6
Anchoring of phthalic acid on MgO(100)	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
On-surface stepwise dehalogenative homocoupling of 2,7-dibromotriphenylene on Au(111) surface	6
Corrigendum to Functionalized Silica Nanoparticles within a Multicomponent Oil Emulsion by molecular dynamic study	6
The mechanism of catalytic degradation of secnidazole by semiconductor titanium dioxide: A density functional theory study	6
Adsorption and sensing performances of transition metal doped ZnO monolayer for CO and NO: A DFT study	6
Modeling the self-assembly of L-cysteine molecules on the Au(111) surface: A lattice model approach	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
Surface transformation thermodynamics of alkaline earth carbonates using first-principles calculations	5
Investigation of coverage dependence of the stretching frequency of CO adsorbed on Pd surfaces at low coverage limits	5
Editorial Board	5
Dimer adsorption and identification for various spiropyran-based molecular switches using Molecular Mechanics calculations	5
Adsorption of ethyl ether on graphene/silicon – Theory and experiment	5
Surface properties of liquid alkali and alkaline earth metals: A theoretical and simulation approach	5
First-principles investigation of nitrobenzene adsorption and activation on Cu, Ag, and Au clusters: Geometrical, energetic, and electronic insights	5
Growth and Ag-encapsulation of Pt islands on Ag(111) at room temperature	5
Editorial Board	5
Adsorption of organic molecules on titania: The advantages of using bond orders to gauge interaction strength	5
Properties and self-adsorptions for ZrC low-index surfaces: A first-principles study	5
Effect of hydrogen concentration on the friction evolution mechanism of few-layer graphene: A molecular dynamics study in nanoscratch processes	5
Ag growth on the Ag2Bi Rashba alloy	5
First-principles calculations of Mn incorporation into GaAs(110)	5
Effect of surface on internal structure and apparent lattice parameter of nanocrystalline SiC grains modelled by molecular dynamics simulations	5
First principles study on the electronic structure regulation of zigzag single-walled carbon nanotubes via intertube spacing engineering	5
Theoretical investigation of NH3 nitridation on Cl-terminated Si(100)-2 × 1 surfaces	5
Phosphonic acid adsorption on α	5
Reproducibility of magnetron-sputter co-deposited ZrCu metallic glasses	5
Bilayer-by-bilayer growth of vanadyl phthalocyanine molecules on Bi(111) surface	5
Erratum to “Reactivity of graphene-supported Co clusters”	5
Theoretical study of gas-sensitive properties of O+Pd13 clusters	5
The effects of chlorine-containing species on cinnabar: A density functional theory investigation into the surface adsorption reactivity of mercury sulfide	5
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	5
Significance of different dopamine species as reducing agents of graphene oxide: Fundamental aspects	5
Functionalized silica nanoparticles within a multicomponent oil emulsion by molecular dynamic study	5
First-principles study on the adsorption behavior of ZnO and Mn-doped ZnO with CO and NH3 gases	5
Ab initio thermodynamic and kinetic modeling of molecular adsorption and reaction properties on PuO2(111) surface under exposure to environmental gases	5
SO2 oxidation with H2O on low surface coverage Pt(111): A density functional theory investigation	5
CO2 adsorption on a K-promoted MgO surface: A DFT theoretical study	5
Growth and atomic structure of twisted bilayer graphene formed on Ni(111) by segregation	5
Aldol condensation of acetaldehyde on oxidized and sputtered Mo(100) surfaces	5
Straight sections of step edges on a NiAl(110) curved single crystal surface used to calculate an approximation of step formation energy	5
Understanding ZnO surface defects from first-principles simulation	5
Adsorption of noble fission gas atoms Xe and Kr on Ti- and V-based bare MXenes: An ab-initio DFT investigation	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
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 effect of Al component on the adsorption structure of doped precursors on the NH2covered AlxGa1-xN(0001) surfaces	4
Possibility of chemisorption for benzene on stepped surface of coinage metals	4

Renewable adsorption/desorption of sarin on TM-doped CNTs: First principle calculations	4
Water activation and reaction with ethane to form CO2(g) and H2(g) on a Mn/Au surface	4
Editorial Board	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
Epitaxial growth of highly-aligned MoS2 on c-plane sapphire	4
The theoretical basis for the Freundlich adsorption isotherm	4
Electronic fingerprints for diverse interactions of methanol with various Zn-based systems	4
Combined energy and TOF analyses of low-energy elastic recoil detection for analyzing the topmost surface of atomic deuterium-irradiated rutile TiO 4
Bandgap reduction at wrinkles on the cleavage surfaces of GeSe single crystals	4
Boron nanostructure formation on Mo(112) surface	4
Systematic computational study of oxide adsorption properties for applications in photocatalytic CO2 reduction	4
H2O-based atomic layer deposition mechanism of aluminum oxide using trimethylaluminum	4
Adsorption and dissociation of Cl2 on CuO(111) surface with first-principles study	4
Exploring the atomic-scale dynamics of Fe3O4(001) at catalytically relevant temperatures using FastSTM	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
Ligand-functionalized surfaces for chemoselective heterogeneous catalysis	4
Adhesion properties of the B- and N-doped graphene/Fe(110) interface	4
DFT study of small Re-Pt clusters supported on γ-Al2O3	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
Editorial Board	4
Kinetics and the crystallographic structure of bismuth during liquefaction and solidification on an insulating substrate	4
A type-II two-dimensional Blue-P/Al2SO van der Waals heterostructure with the potential for photovoltaics and photocatalysis applications	4
Theoretical investigation of transition metal-doped CrSe₂ monolayer as a high-performance gas sensor for CO, SO₂, NO, and NO₂ detection	4
Comparison of different approaches to texturing monocrystalline silicon wafers for solar cell applications	4
Single atom alloys 2.0: Exploiting undercoordination for stronger dissociative CH4 chemisorption	4
Growth of an Fe buckled honeycomb lattice on Be(0001)	4
Alteration of the inter-chain distance between Au atomic wires on Si(111) induced by Tl adsorption	4
Editorial Board	4
Geometric effect of high-resolution electron energy loss spectroscopy on the identification of plasmons: An example of graphene	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
Local effects during ion scattering on adsorbate-covered surfaces	4
The type-II PtSe2/WS2 van der Waals heterostructure: A high efficiency water-splitting photocatalyst	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
STM image contrast of arachidic acid on graphite: A DFT study	4
The investigation of initial decomposition paths of methyltrichlorosilane on (0001) and (0001	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
Growth, structure, and morphology of ultra-thin tin oxide phases forming on Pt 4
First-principles study on the effect of ceramic doping on the adsorption and migration behavior of Al atoms on TiN surfaces	4
The evolution of model Rh/Fe3O4(001) catalysts in hydrogen environments	4
CO–induced roughening of Cu(111): formation and detection of reactive nanoclusters on metal surfaces	4
Friction characteristics in graphene/MoS2 heterojunction	4
Synthesis of Van der Waals stretched antimonene via remote epitaxy	4
Density functional theory study of trends in water dissociation on oxygen-preadsorbed and pure transition metal surfaces	3
Abnormal adsorption of lithium on the graphene surface of graphene/dT(H)-MoS2 heterostructures	3
First principles study on the early nucleation process of carbon nanotubes on Ni (1 1 1) surface	3
Theoretical study of the initial stages of Ba growth on Si(100) substrate	3
Mechanistic study of CO2 hydrogenation to C1 products on molybdenum step site	3
Density functional theory based investigation of gas adsorption and reactivity on Stanene Nanosheets	3
Editorial Board	3
Methanol gas sensing properties of transition metals (V, Cr, and Mn)-doped BC3 flake	3
Adsorbate-induced adatom formation on Au-Cu bimetallic alloys and its possible consequences for CO2 electroreduction	3
Analytical approach for the collective diffusion: Multicomponent mixture of particles coadsorbed on a multisite square lattice	3
First-principles study of different oxidation process on Al(111) and Cu(111): Metal pulled-off effect	3
Nitrogen, oxygen, and hydrogen bonding and thermal stability of ambient exposed nitrogen-terminated H-diamond (111) surfaces studied by XPS and HREELS	3
Bi layers on the Mo(112) surface: A DFT study	3
Feasibility of Mo atom anchoring in h-BP monolayer for electric reduction of NO molecule	3
Effect of functional groups on VOCs adsorption by activated carbon: DFT study	3
DFT study on TiO2 facet-dependent As(III) oxidation process: Importance of As(IV) species	3
Editorial Board	3
Molecular Dynamics Simulations of Pt Thin Films Deposited on Silicon Substrate via Physical Vapor Deposition	3
Effect of tensile strain on photoelectric properties of C-doped SnSe2 system	3
Flexible contact and friction of suspended h-BN dominated by adhesion	3
Time-resolved ambient pressure x-ray photoelectron spectroscopy: Advancing the operando study of ALD chemistry	3
Editorial Board	3
Real-space imaging and X-ray photoelectron spectroscopy of nitrogen segregation structures on Fe(100)	3
Theoretical study on adsorption and dissociation of Li3BO3 and LiBO2 molecules on Zr(0 0 0 1)	3
Editorial Board	3
A comparative theoretical study of the mechanism of ammonia decomposition on various Co/Ni catalysts using density functional theory	3
High-throughput theoretical optimization of the selective reduction reaction of NO with NH3 on metal-organic frameworks	3
Hole-mediated ferromagnetic coupling in two-dimensional CrI3/VSe2 van der Waals heterostructures	3
Impact of Ni doping on the catalytic activity and stability of RuO2 electrocatalyst for the oxygen evolution reaction in acidic media	3
Editorial Board	3
Switching azobenzene derivatives on Au(111) analyzed by advanced computer vision methods	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
Electronic and vibrational spectra of substitutional pair-defects of Boron and Nitrogen atoms in graphene and graphane	3
Crystal facet-dependent product selectivity of CO2 reduction reaction on indium revealed by first-principles calculations	3
Surface band structure of the reconstructed Ir(001)-(5×1) surface	3
Stability, electronic structure, and photocatalytic water‑splitting performance of monolayer Li2WS4: A first‑principles study	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
Structural analysis and stable length of Au induced nanowires on Ge(001)	3
Atomic-level insights into single-layer Co-promoted MoS2 clusters supported on a rutile TiO2(110) model oxide support	3
Nitrogen vacancies in monolayer WSi2N4 for hydrogen evolution reaction: A first-principles study	3
Effect of embedded Cr on the structural phase transition of In/Si(111)4 × 1	3
Asymmetric distortion of orbital hybridization at halogen-doped IrO2 monolayers for acidic water electrolysis	3
Adsorption and dissociation of 2-mercaptobenzothiazole on Cu (1 1 1): A DFT study	3
Editorial Board	3
A novel MoS2/Pd5 nanocluster heterojunction system with improved surface reactivity for efficient gas sensing: A DFT study	3
Graphene oxide as a potential carrier or remover for flotation collectors: A molecular dynamics study	3
Editorial Board	3
Analysis of the adsorption characteristics of gasification pollutants (HCl, COS, H2S, NH3 and HCN) on Ti-anchored graphene substrates	3
First-principles computational design of Y-WS2 monolayer for selective detection of SF6 decomposition gases toward sustainable environmental engineering applications	3
Industrial exhaust gases sensors application of Pd-, Pt-, and Rh-doped MoSTe monolayers: A DFT study	3