Surface Science

Article	Citations
Exploration of Ag-assisted oxygen etching on epitaxial graphene	36
Editorial Board	36
Optimizing the performance of lithium-sulfur battery cathodes: A first-principles study on MnP Co-doped MoS2	28
Editorial Board	27
Core-level photoelectron spectroscopy study on the buffer-layer formed in approximately atmospheric pressure argon on n-type and semi-insulating SiC(0001)	25
Methanol adsorption and dissociation on GaP(110) studied by ambient pressure X-ray photoelectron spectroscopy	25
Temperature-dependent friction coefficient on flat graphite plane	25
Adsorption of dihalogen molecules X2 (X = F, Cl, Br and I) on the Fe/W(110) substrate	24
Study on the flotation mechanism of cobalt-bearing pyrite: A DFT calculation	24
Elevated melting of hydrogen-disordered ice confined by MoS2 nanotubes: A molecular dynamics study of dual confinement geometries	23
Interaction between electric dipoles on co-adsorption energy of CO molecules and O atoms on Rh surface	22
Understanding the effects of manganese and zinc promoters on ferrite catalysts for CO2 hydrogenation to hydrocarbons through colloidal nanocrystals	22
First-principles investigation of electrified monolayered MoS2/water interface	22
Adsorption, self-assembly and self-metalation of tetra-cyanophenyl porphyrins on semiconducting CoO(100) films	20
Theoretical insights into CO oxidation activities on CeO2(111) steps	20
Which crystal structure is present on the surface of Ti2<	19
Surface Debye temperature determination from LEED: correlation to defects in epitaxial films	19
Reconstruction of calcite (10.4) manifests itself in the tip-assisted diffusion of water	19
Surface science studies on electron-induced reactions of NH3 and their perspectives for enhancing nanofabrication processes	19
Temperature-dependent optical transmittance and gas sensing mechanism of MnSnO3 nanocrystalline thin-films through the nebulizer spray pyrolysis (NSP) technique	19
Effects of co-adsorbed water on different bond cleavages involved in acetic acid decomposition on Pt (111)	19
A first-principles and mesoscopic model analysis for pair, trio, and quarto interactions of Au adatoms on Ag(100)	19
Nonmetal (B, C, N, O, F) doping regulates the electron distribution of monolayer MoS2 for Hg0 adsorption	18
The synergistic effect of W-modification and oxygen vacancies on ZnO for detecting NO2: A DFT study	17
Tunable optical and electronic properties of monolayer MoS	17

First-principles study of dehydrogenation on group IV elements Si, Ge, or Sn doped MgH2(110) surface	17
DFT study of transition metal-doped HfS2 monolayers for detection of thermal runaway gases in lithium-ion batteries	16
Structural investigation of flat overlayer and surface alloy of Sn on Mo(110)	15
C6N8 carbon-nitride monolayer as a sensitive SERS-active sensor and carrier for methimazole: DFT, solvent and docking insights	15
Comparative theoretical study of Al- and Ga-doped T-graphene for enhanced NO sensing	15
ReaxFF MD simulation on the deterioration of Fe2O3 passivation film in the hydrochloric acid coupled with mechanical processing	15
Electronic and magnetic properties of Mn-doped and Mn-X (F, Cl, Br, I) co-doped modulated monolayer SnSe2	15
Square Fe–TPyP metal–organic framework on Ag(100) showing high/low junction variants and dose-dependent growth	15
Ordering of copper phthalocyanine films on functionalized Si(111)	14
Selenium (VI) removal by volcanic ash material characterized by X-ray absorption spectroscopy	14
A first principles study on the adsorbate-adsorbate interactions on the CdTe(111) surface with Cd, Te, Zn, and Se adatoms	13
Editorial Board	13
Atomic structure and peculiarities of the electronic properties of Br layers on Ag(111) at different coverages	13
Editorial Board	13
Hydrogen interlayer adsorption on Ti-functionalized Mg(0001). A density functional theory research	13
A comparative analysis of different van der Waals treatments for molecular adsorption on the basal plane of 2H-MoS2	12
Desorption activation energy of hydrogen from the Si (111)1x1: H surface studied by optical sum frequency generation and second harmonic generation	12
Editorial Board	12
Iodine adsorption on the Ag(110) surface: Uniaxial compression and iodide growth	12
The CO oxidation on Mn atom embedded in N vacancy of C3N monolayer: A DFT-D study	12
Editorial Board	12
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
The adsorption and XPS of triphenylamine-based organic dye molecules on rutile TiO2(110) prepared by UHV-compatible electrospray deposition	11
Adsorption and disproportionation of carbon monoxide on faceted-gold surfaces and edges	11
Relativistic effects at surfaces and interfaces	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
Growth kinetics of a perfectly flat Bi(110) film during low-temperature deposition and subsequent annealing	10
H2 dissociation barrier governed by antibonding-state center in defective graphene-supported Cu19 cluster	10
An STM study on the diffusion of O atoms on a CO-covered Ru(0001) surface—The role of domain boundaries	10
Theoretical study on surface stability, distortion and oxygen adsorption behavior of TiZrHfNb high entropy alloys	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 evaluation of M/H-magadiite and Al modified M/H-[Al]-magadiites single-atom catalysts (M = Ag, Au, Pd, and Pt)	10
Modeling the phase boundaries in Cu(100)-(2√2 × √2)R45°-O missing row reconstruction (MRR) structure	10
A two-dimensional non-metallic anode material for lithium-ion batteries with superior capacity and stability	10
Editorial Board	10
Reactivity of graphene-supported Co clusters	10
Transforming the electronic properties of phosphorene through charge transfer superatomic doping	10
Editorial Board	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
Spatial evolution of the electronic states near a defect in 1T-TaS₂	10
First-principles prediction of a novel 2D InAs/PtSe2 direct Z-scheme van der Waals heterojunction for overall water-splitting	9
First principles modeling of CO2 adsorption on (100), (010), and (001) surfaces of wollastonite for applications in enhanced rock weathering	9
Adsorption of trimethylaluminum on period 4 and 5 transition metal surfaces	9
Boronic acid adsorption on TiO2 rutile (110): A DFT+U study	9
Surface grain orientation mapping using grazing incidence X-ray diffraction	9
A density functional theory study of thiophene and pyridine adsorption on Pt/Rh-doped Cu (100) surface	9

Preface - Young Investigator 2023	9
Mn high magnetic moments for surface ordered alloys of MnxAu1− on Cu(001) and Ag(001): density functional calculations	9
Adsorption behaviour of CF4 and COF2 gas on the GaN monolayer doped with Pt catalytic: A first-principles study	9
In-situ near-ambient-pressure photoelectron spectroscopy investigations of high-work-function MoO3 on 4H-SiC(0001)	9
Rationalizing the “anomalous” electrochemical Stark shift of CO at Pt(111) through vibrational spectroscopy and density-functional theory calculations	9
Adsorption and sensing SF6 decomposed gases; SO2, SO2F2, SOF2, H2S, and HF on Fe and Co decorated monolayer BC6N. First-principles study	8
Self-assembled and crystalline films of rubrene grown on Cd(0001) surface	8
“Single-atom” catalysis: An opportunity for surface science	8
First-principles study of NO adsorption on defective hexagonal boron nitride monolayer	8
Editorial Board	8
Strain effects on the adsorption behavior of PtS2 monolayer as anchoring material for lithium-sulfur batteries: A DFT study	8
Preface - Young Investigator Special issue 2022	8
Adsorption behavior of Cl2 on TiC0.89O0.11(001) surface based on the first principle calculation	8
The effect of biaxial strain on the optoelectronic properties of a single-layer 2H-GaS system with S vacancies	8
Formation of germanene with free-standing lattice constant	8
Theoretical study on the effects of alloying elements on oxygen-adsorption properties of the Ti2AlNb surface	8
Adsorption and gas-sensitive properties of TM (Rh, Pd, Pt) modified Ti3C2F2 for SO2, NO2 and NH3 gas molecules: A DFT study	8
Charge transfer at interfaces of copper clusters on TiO2(110) and SiOx	7
DFT-based mesoscopic interactions of N adatoms on Cu(100)	7
Observing an ordered surface phase by B deposition on Cu(110)	7
Corrigendum to Functionalized Silica Nanoparticles within a Multicomponent Oil Emulsion by molecular dynamic study	7
The mechanism of catalytic degradation of secnidazole by semiconductor titanium dioxide: A density functional theory study	7
Coverage-dependent study of nickel tetraphenyl-porphyrin on Au(332) and Au(788)	7
Adsorption and reaction of an alkyne molecule on diverse oxygen-reconstructed Cu(110) surfaces	7
Hydrogen complexes on single-atom alloys: A combined DFT – Kinetic Monte Carlo 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
Role of oxygen vacancies in CO2 methanation over zirconia: A mechanistic DFT and microkinetic study	7
Ab initio thermodynamic and kinetic modeling of molecular adsorption and reaction properties on PuO2(111) surface under exposure to environmental gases	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
Stability and dissolution of single-crystalline iron oxide thin films in electrochemical environments	7
Modeling the self-assembly of L-cysteine molecules on the Au(111) surface: A lattice model approach	7
On-surface stepwise dehalogenative homocoupling of 2,7-dibromotriphenylene on Au(111) surface	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
Effect of surface on internal structure and apparent lattice parameter of nanocrystalline SiC grains modelled by molecular dynamics simulations	6
Effect of hydrogen concentration on the friction evolution mechanism of few-layer graphene: A molecular dynamics study in nanoscratch processes	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
First-principles study on the adsorption behavior of ZnO and Mn-doped ZnO with CO and NH3 gases	6
SO2 oxidation with H2O on low surface coverage Pt(111): A density functional theory investigation	6
Ag growth on the Ag2Bi Rashba alloy	6
Scanning tunneling microscopy of MnO ultrathin films on Au(111)	6
Anchoring of phthalic acid on MgO(100)	6
CO2 adsorption on a K-promoted MgO surface: A DFT theoretical study	6
Understanding ZnO surface defects from first-principles simulation	6
Editorial Board	6
Editorial Board	5
Growth and atomic structure of twisted bilayer graphene formed on Ni(111) by segregation	5
Growth of an Fe buckled honeycomb lattice on Be(0001)	5
Functionalized silica nanoparticles within a multicomponent oil emulsion by molecular dynamic study	5
Investigation of coverage dependence of the stretching frequency of CO adsorbed on Pd surfaces at low coverage limits	5
Phosphonic acid adsorption on α	5
Dimer adsorption and identification for various spiropyran-based molecular switches using Molecular Mechanics calculations	5
The evolution of model Rh/Fe3O4(001) catalysts in hydrogen environments	5
The investigation of initial decomposition paths of methyltrichlorosilane on (0001) and (0001	5
First-principles investigation of nitrobenzene adsorption and activation on Cu, Ag, and Au clusters: Geometrical, energetic, and electronic insights	5
Aldol condensation of acetaldehyde on oxidized and sputtered Mo(100) surfaces	5
Friction characteristics in graphene/MoS2 heterojunction	5
First-principles calculations of Mn incorporation into GaAs(110)	5
Theoretical study of gas-sensitive properties of O+Pd13 clusters	5
Significance of different dopamine species as reducing agents of graphene oxide: Fundamental aspects	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
Erratum to “Reactivity of graphene-supported Co clusters”	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
H2O-based atomic layer deposition mechanism of aluminum oxide using trimethylaluminum	5
Reproducibility of magnetron-sputter co-deposited ZrCu metallic glasses	5
Growth and Ag-encapsulation of Pt islands on Ag(111) at room temperature	5
Straight sections of step edges on a NiAl(110) curved single crystal surface used to calculate an approximation of step formation energy	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
Adsorption of ethyl ether on graphene/silicon – Theory and experiment	5
Theoretical investigation of NH3 nitridation on Cl-terminated Si(100)-2 × 1 surfaces	5
Bilayer-by-bilayer growth of vanadyl phthalocyanine molecules on Bi(111) surface	5
Comparison of different approaches to texturing monocrystalline silicon wafers for solar cell applications	5
STM study of surface restructuring of oxidized Cu(100)	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
Epitaxial growth of highly-aligned MoS2 on c-plane sapphire	4
The type-II PtSe2/WS2 van der Waals heterostructure: A high efficiency water-splitting photocatalyst	4

The extended Ising model Hamiltonian for order-disorder phase transition on the clean Si (001) surface	4
First-principles study on the effect of ceramic doping on the adsorption and migration behavior of Al atoms on TiN surfaces	4
Bandgap reduction at wrinkles on the cleavage surfaces of GeSe single crystals	4
Methanol gas sensing properties of transition metals (V, Cr, and Mn)-doped BC3 flake	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
Growth, structure, and morphology of ultra-thin tin oxide phases forming on Pt 4
Atomic-level insights into single-layer Co-promoted MoS2 clusters supported on a rutile TiO2(110) model oxide support	4
The effect of Al component on the adsorption structure of doped precursors on the NH2covered AlxGa1-xN(0001) surfaces	4
Ligand-functionalized surfaces for chemoselective heterogeneous catalysis	4
Renewable adsorption/desorption of sarin on TM-doped CNTs: First principle calculations	4
DFT study of small Re-Pt clusters supported on γ-Al2O3	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
STM image contrast of arachidic acid on graphite: A DFT study	4
Exploring the atomic-scale dynamics of Fe3O4(001) at catalytically relevant temperatures using FastSTM	4
Kinetics and the crystallographic structure of bismuth during liquefaction and solidification on an insulating substrate	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
Synthesis of Van der Waals stretched antimonene via remote epitaxy	4
Electronic fingerprints for diverse interactions of methanol with various Zn-based systems	4
CO–induced roughening of Cu(111): formation and detection of reactive nanoclusters on metal surfaces	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
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
Elemental Distribution and Melting Characteristics of FeNi nanoparticles on W(110) surfaces	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
A first principles analysis of oxidation in titanium alloys with aluminum and vanadium	4
Systematic computational study of oxide adsorption properties for applications in photocatalytic CO2 reduction	4
Local effects during ion scattering on adsorbate-covered surfaces	4
Density functional theory study of trends in water dissociation on oxygen-preadsorbed and pure transition metal surfaces	4
Editorial Board	4
Possibility of chemisorption for benzene on stepped surface of coinage metals	4
Water activation and reaction with ethane to form CO2(g) and H2(g) on a Mn/Au surface	4
Structural, magneto-electronic, and electric transport properties of pentagonal PdSe	4
Geometric effect of high-resolution electron energy loss spectroscopy on the identification of plasmons: An example of graphene	4
Adsorption and dissociation of Cl2 on CuO(111) surface with first-principles study	4
Mechanistic study of CO2 hydrogenation to C1 products on molybdenum step site	4
Editorial Board	4
Editorial Board	4
First-principles calculation of the resistance to lead-bismuth eutectic corrosion on Fe (111) surface of austenitic stainless steel	4
A type-II two-dimensional Blue-P/Al2SO van der Waals heterostructure with the potential for photovoltaics and photocatalysis applications	4
Surface band structure of the reconstructed Ir(001)-(5	4
Adhesion properties of the B- and N-doped graphene/Fe(110) interface	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
Multifaceted exploration of Sr2XMoO6 (X=Fe, Cr) double perovskites: Electronic, optical, and thermoelectric insights	4
Single atom alloys 2.0: Exploiting undercoordination for stronger dissociative CH4 chemisorption	4
Alteration of the inter-chain distance between Au atomic wires on Si(111) induced by Tl adsorption	4
Theoretical study on adsorption and dissociation of Li3BO3 and LiBO2 molecules on Zr(0 0 0 1)	3
Nitrogen vacancies in monolayer WSi2N4 for hydrogen evolution reaction: A first-principles study	3
First principles study on the early nucleation process of carbon nanotubes on Ni (1 1 1) surface	3
A comparative theoretical study of the mechanism of ammonia decomposition on various Co/Ni catalysts using density functional theory	3
Influence of the surface reconstruction on self-assembly of diazaphenalene on Au(111)	3
Real-space imaging and X-ray photoelectron spectroscopy of nitrogen segregation structures on Fe(100)	3
Preventing H2S poisoning of dense Pd membranes for H2 purification using an electric-field: An Ab initio study	3
A systematic investigation on the surface properties of Ti2AlC via first-principles calculations	3
Insight into the effects of gas molecules-adsorbed on 2D-FeS2: A DFT study	3
High-throughput theoretical optimization of the selective reduction reaction of NO with NH3 on metal-organic frameworks	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
Correlation between infrared spectra features and coverage of different adsorption sites for the NO/Pd(111) system	3
Integrated DFT, QTAIM, and Monte Carlo Simulation Study of -C-F3 Substituted Phenol derivatives as Efficient Corrosion Inhibitors for Iron and Copper in Dry Environments	3
Growth and electronic structure of the nodal line semimetal in monolayer Cu2Si on Cu(111)	3
The 7×3	3
Editorial Board	3
DFT study on TiO2 facet-dependent As(III) oxidation process: Importance of As(IV) species	3
Insights into the interaction of nitrobenzene and the Ag(111) surface: A DFT study	3
Flexible contact and friction of suspended h-BN dominated by adhesion	3
Hole-mediated ferromagnetic coupling in two-dimensional CrI3/VSe2 van der Waals heterostructures	3
Time-resolved ambient pressure x-ray photoelectron spectroscopy: Advancing the operando study of ALD chemistry	3
Structural analysis and stable length of Au induced nanowires on Ge(001)	3
Electronic and reactivity changes in epitaxially grown Ce1-xZrxO2-δ (111) thin films	3
Editorial Board	3
Adsorbate-induced adatom formation on Au-Cu bimetallic alloys and its possible consequences for CO2 electroreduction	3
Surface Gibbs free energy analyses of Sr segregation in lanthanum strontium iron oxide	3
Editorial Board	3
First-principles study of different oxidation process on Al(111) and Cu(111): Metal pulled-off effect	3
Editorial Board	3
Effect of tensile strain on photoelectric properties of C-doped SnSe2 system	3
Retarded room temperature Hamaker coefficients between bulk elemental metals	3
Editorial Board	3
Bi layers on the Mo(112) surface: A DFT study	3
Electronic and vibrational spectra of substitutional pair-defects of Boron and Nitrogen atoms in graphene and graphane	3
The surface chemical bond of a nonbenzenoid aromatic hydrocarbon: Acepleiadylene versus pyrene	3
Analysis of the adsorption characteristics of gasification pollutants (HCl, COS, H2S, NH3 and HCN) on Ti-anchored graphene substrates	3
Adsorption of CO2 on N-doped carbon materials: the effect of the subsurface layer	3
Feasibility of Mo atom anchoring in h-BP monolayer for electric reduction of NO molecule	3
Adsorption and dissociation of 2-mercaptobenzothiazole on Cu (1 1 1): A DFT study	3
Substrate-modulation effect in on-surface synthesis	3
On the adsorption of different tetranaphthylporphyrins on Cu(111) and Ag(111)	3
Analytical approach for the collective diffusion: Multicomponent mixture of particles coadsorbed on a multisite square lattice	3
Editorial Board	3
Editorial Board	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
Hydrodynamic fluctuations, diffusion and correlation functions in systems of particles adsorbed on solid surfaces	3
Stability, electronic structure, and photocatalytic water‑splitting performance of monolayer Li2WS4: A first‑principles study	3
Annealing-induced void formation in SiO2 layers on Si substrates: Influence of surface orientation and hydrocarbon exposure	3