Surface Science

Article	Citations
Editorial Board	35
Adsorption of dihalogen molecules X2 (X = F, Cl, Br and I) on the Fe/W(110) substrate	34
Pd, Ag and Rh doped (8,0) single-walled carbon nanotubes (SWCNTs): A DFT study on furan adsorption and detection	32
Editorial Board	31
Core-level photoelectron spectroscopy study on the buffer-layer formed in approximately atmospheric pressure argon on n-type and semi-insulating SiC(0001)	26
Adsorption, self-assembly and self-metalation of tetra-cyanophenyl porphyrins on semiconducting CoO(100) films	23
Temperature-dependent friction coefficient on flat graphite plane	23
Interaction between electric dipoles on co-adsorption energy of CO molecules and O atoms on Rh surface	22
Methanol adsorption and dissociation on GaP(110) studied by ambient pressure X-ray photoelectron spectroscopy	21
Understanding the effects of manganese and zinc promoters on ferrite catalysts for CO2 hydrogenation to hydrocarbons through colloidal nanocrystals	21
Study on the flotation mechanism of cobalt-bearing pyrite: A DFT calculation	20
Theoretical insights into CO oxidation activities on CeO2(111) steps	20
Electronic band structures of group-IV two-dimensional materials: Spin-orbit coupling and group theoretical analysis	20
LAMMPS molecular dynamics simulation of methane decomposition on nickel thin films at high temperatures	20
Surface Debye temperature determination from LEED: correlation to defects in epitaxial films	19
ZnO(101	19
Which crystal structure is present on the surface of Ti2<	19
Editorial Board	19
Surface science studies on electron-induced reactions of NH3 and their perspectives for enhancing nanofabrication processes	18
A first-principles and mesoscopic model analysis for pair, trio, and quarto interactions of Au adatoms on Ag(100)	18
Adsorption of benzene on defective Pt surfaces: A DFT study	18
Reconstruction of calcite (10.4) manifests itself in the tip-assisted diffusion of water	17
Nonmetal (B, C, N, O, F) doping regulates the electron distribution of monolayer MoS2 for Hg0 adsorption	16
Tunable optical and electronic properties of monolayer MoS	16
Effects of co-adsorbed water on different bond cleavages involved in acetic acid decomposition on Pt (111)	16

ReaxFF MD simulation on the deterioration of Fe2O3 passivation film in the hydrochloric acid coupled with mechanical processing	15
DFT Study of adsorption and diffusion of H2O	15
A simulated-TPD study of H2 desorption on metal surfaces	15
Electronic and magnetic properties of Mn-doped and Mn-X (F, Cl, Br, I) co-doped modulated monolayer SnSe2	14
Atomic structure and peculiarities of the electronic properties of Br layers on Ag(111) at different coverages	14
Editorial Board	14
Editorial Board	14
Structural investigation of flat overlayer and surface alloy of Sn on Mo(110)	14
Study on the relationship between Fe3O4 fouling and NiFe2O4 oxide layer in the secondary circuit of nuclear steam generator	14
A comparative analysis of different van der Waals treatments for molecular adsorption on the basal plane of 2H-MoS2	13
Ordering of copper phthalocyanine films on functionalized Si(111)	13
Interfacial molecular structure and orientation evolution of the polystyrene under confinement during annealing revealed by sum frequency generation vibrational spectroscopy	13
Bismuth as a buffer layer for metal contact with silicon carbide studied by In situ photoelectron spectroscopy	12
Epitaxial fabrication of topological Bi-Sb alloy films by surface alloying of Sb nanofilms	12
Scanning tunneling microscopy and spectroscopy of NiTe2	12
Iodine adsorption on the Ag(110) surface: Uniaxial compression and iodide growth	12
Identification of environment-dependent dominant and metastable doped NiO(110) surfaces	12
Editorial Board	12
The CO oxidation on Mn atom embedded in N vacancy of C3N monolayer: A DFT-D study	12
Editorial Board	12
Editorial Board	12
Desorption activation energy of hydrogen from the Si (111)1x1: H surface studied by optical sum frequency generation and second harmonic generation	12
Theoretical study on surface stability, distortion and oxygen adsorption behavior of TiZrHfNb high entropy alloys	11
Revealing the H-bonding nature of water bilayers on Au(111)	11
Relativistic effects at surfaces and interfaces	11
Adsorption and disproportionation of carbon monoxide on faceted-gold surfaces and edges	11
Effect of single atom Platinum (Pt) doping and facet dependent on the electronic structure and light absorption of Lanthanum Titanium Oxide (La2Ti2O7): A Density Functional Theory study	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
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
Transforming the electronic properties of phosphorene through charge transfer superatomic doping	10
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
Reactivity of graphene-supported Co clusters	10
In-situ near-ambient-pressure photoelectron spectroscopy investigations of high-work-function MoO3 on 4H-SiC(0001)	10
Surface grain orientation mapping using grazing incidence X-ray diffraction	10
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
Adsorption behaviour of CF4 and COF2 gas on the GaN monolayer doped with Pt catalytic: A first-principles study	9
Theoretical study on the formation of diamond germanium vacancy color center	9
First-principles prediction of a novel 2D InAs/PtSe2 direct Z-scheme van der Waals heterojunction for overall water-splitting	9
Rationalizing the “anomalous” electrochemical Stark shift of CO at Pt(111) through vibrational spectroscopy and density-functional theory calculations	9
H2 dissociation barrier governed by antibonding-state center in defective graphene-supported Cu19 cluster	9
A density functional theory study of thiophene and pyridine adsorption on Pt/Rh-doped Cu (100) surface	9
Theoretical evaluation of M/H-magadiite and Al modified M/H-[Al]-magadiites single-atom catalysts (M = Ag, Au, Pd, and Pt)	9
Modeling the phase boundaries in Cu(100)-(2√2 × √2)R45°-O missing row reconstruction (MRR) structure	9
Adsorption of trimethylaluminum on period 4 and 5 transition metal surfaces	8
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
Strain effects on the adsorption behavior of PtS2 monolayer as anchoring material for lithium-sulfur batteries: A DFT study	8

Adsorption and gas-sensitive properties of TM (Rh, Pd, Pt) modified Ti3C2F2 for SO2, NO2 and NH3 gas molecules: A DFT study	8
Preface - Young Investigator 2023	8
The effect of biaxial strain on the optoelectronic properties of a single-layer 2H-GaS system with S vacancies	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
An STM study on the diffusion of O atoms on a CO-covered Ru(0001) surface—The role of domain boundaries	8
Boronic acid adsorption on TiO2 rutile (110): A DFT+U study	8
Editorial Board	8
Formation of germanene with free-standing lattice constant	8
Preface	8
Stability and dissolution of single-crystalline iron oxide thin films in electrochemical environments	7
The rise of electrochemical surface science: From in situ interface structure to operando dynamics	7
Theoretical study on the effects of alloying elements on oxygen-adsorption properties of the Ti2AlNb surface	7
First-principles study on the adsorption behavior of ZnO and Mn-doped ZnO with CO and NH3 gases	7
Charge transfer at interfaces of copper clusters on TiO2(110) and SiOx	7
Ab initio thermodynamic and kinetic modeling of molecular adsorption and reaction properties on PuO2(111) surface under exposure to environmental gases	7
Observing an ordered surface phase by B deposition on Cu(110)	7
“Single-atom” catalysis: An opportunity for surface science	7
Hydrogen complexes on single-atom alloys: A combined DFT – Kinetic Monte Carlo study	7
Au adsorption on stepped Si(hhk)-Au surfaces	7
Adsorption and reaction of an alkyne molecule on diverse oxygen-reconstructed Cu(110) surfaces	7
First-principles study of NO adsorption on defective hexagonal boron nitride monolayer	7
Modeling the self-assembly of L-cysteine molecules on the Au(111) surface: A lattice model approach	7
Coverage-dependent study of nickel tetraphenyl-porphyrin on Au(332) and Au(788)	6
DFT-based mesoscopic interactions of N adatoms on Cu(100)	6
Corrigendum to 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
Adsorption mechanisms over ZrO2-modified Cu(1 1 1) surface for X (CH3OH, H2O and CO): A DFT+U Study	6
Editorial Board	6
Pb/NiSi2 atomic sandwich on Si(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
Heterogeneous catalytic reaction of NO2 to HONO on hematite	6
Reactivity of a model SCILL: Influence of co-adsorbed [C2C1Im][OTf] on the dehydrogenation of dimethylamine on Pt(111)	6
Adsorption and sensing performances of transition metal doped ZnO monolayer for CO and NO: A DFT study	6
Phosphonic acid adsorption on α-Bi6
On-surface stepwise dehalogenative homocoupling of 2,7-dibromotriphenylene on Au(111) surface	6
The mechanism of catalytic degradation of secnidazole by semiconductor titanium dioxide: A density functional theory study	6
Anchoring of phthalic acid on MgO(100)	6
Scanning tunneling microscopy of MnO ultrathin films on Au(111)	6
Theoretical investigation of NH3 nitridation on Cl-terminated Si(100)-2 × 1 surfaces	6
Role of oxygen vacancies in CO2 methanation over zirconia: A mechanistic DFT and microkinetic study	6
Theoretical study of gas-sensitive properties of O+Pd13 clusters	5
Adsorption of ethyl ether on graphene/silicon – Theory and experiment	5
Ag growth on the Ag2Bi Rashba alloy	5
Sheet doping for improved sensitivity of HCl on MoTe2	5
Understanding ZnO surface defects from first-principles simulation	5
Surface transformation thermodynamics of alkaline earth carbonates using first-principles calculations	5
Growth and atomic structure of twisted bilayer graphene formed on Ni(111) by segregation	5
Friction characteristics in graphene/MoS2 heterojunction	5
CO2 adsorption on a K-promoted MgO surface: A DFT theoretical study	5
Significance of different dopamine species as reducing agents of graphene oxide: Fundamental aspects	5
Oxygen induced faceting of Cu(911)	5
Dual decomposition pathways for L-aspartic acid on Ni(100)	5
Effect of hydrogen concentration on the friction evolution mechanism of few-layer graphene: A molecular dynamics study in nanoscratch processes	5
Properties and self-adsorptions for ZrC low-index surfaces: A first-principles study	5
The evolution of model Rh/Fe3O4(001) catalysts in hydrogen environments	5
H2O-based atomic layer deposition mechanism of aluminum oxide using trimethylaluminum	5
Growth and Ag-encapsulation of Pt islands on Ag(111) at room temperature	5
Growth of an Fe buckled honeycomb lattice on Be(0001)	5
Dimer adsorption and identification for various spiropyran-based molecular switches using Molecular Mechanics calculations	5
First-principles calculations of Mn incorporation into GaAs(110)	5
The effects of chlorine-containing species on cinnabar: A density functional theory investigation into the surface adsorption reactivity of mercury sulfide	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
Bilayer-by-bilayer growth of vanadyl phthalocyanine molecules on Bi(111) surface	5
Adsorption of organic molecules on titania: The advantages of using bond orders to gauge interaction strength	5
Renewable adsorption/desorption of sarin on TM-doped CNTs: First principle calculations	4
Imaging three phases of iodine on Ag (111) using low-temperature scanning tunneling microscopy	4
Enhanced OER activity of FePc molecule by substrate effects: A first principles study	4
Local effects during ion scattering on adsorbate-covered surfaces	4
A type-II two-dimensional Blue-P/Al2SO van der Waals heterostructure with the potential for photovoltaics and photocatalysis applications	4
Comparison of different approaches to texturing monocrystalline silicon wafers for solar cell applications	4
Straight sections of step edges on a NiAl(110) curved single crystal surface used to calculate an approximation of step formation energy	4
Surface functionalization of polypropylene nanoparticles in a pulsed low pressure air plasma discharge	4
Adhesion properties of the B- and N-doped graphene/Fe(110) interface	4
The investigation of initial decomposition paths of methyltrichlorosilane on (0001) and (0001	4
Functionalized semiconducting carbon nanotube arrays for gas phase explosives detection	4
A first principles analysis of oxidation in titanium alloys with aluminum and vanadium	4
Erratum to “Reactivity of graphene-supported Co clusters”	4
Adsorption and self-assembly of hexa-tert-butyl-hexa-peri-hexabenzocoronene on the si(111)-3	4

Adsorption of noble fission gas atoms Xe and Kr on Ti- and V-based bare MXenes: An ab-initio DFT investigation	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
First-principles calculation of the resistance to lead-bismuth eutectic corrosion on Fe (111) surface of austenitic stainless steel	4
Elemental Distribution and Melting Characteristics of FeNi nanoparticles on W(110) surfaces	4
Boron nanostructure formation on Mo(112) surface	4
DFT study of electronic properties of N-doped ZnO and ZnO/Cu(111) bilayer films	4
Theoretical investigation of transition metal-doped CrSe₂ monolayer as a high-performance gas sensor for CO, SO₂, NO, and NO₂ detection	3
Geometric effect of high-resolution electron energy loss spectroscopy on the identification of plasmons: An example of graphene	3
Synthesis of Van der Waals stretched antimonene via remote epitaxy	3
Corrigendum to “Electronic band structures of group-IV two-dimensional materials: Spin-orbit coupling and group theoretical analysis” [Surface Science 714 (2021) 121917]	3
Editorial Board	3
Ligand-functionalized surfaces for chemoselective heterogeneous catalysis	3
The type-II PtSe2/WS2 van der Waals heterostructure: A high efficiency water-splitting photocatalyst	3
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	3
Epitaxial growth of highly-aligned MoS2 on c-plane sapphire	3
Kinetics and the crystallographic structure of bismuth during liquefaction and solidification on an insulating substrate	3
External stress as a way to control Au(111) reconstruction	3
SIMS studies of hydrogen interaction with the TiFe alloy surface: hydrogen influence on secondary ion yields	3
The extended Ising model Hamiltonian for order-disorder phase transition on the clean Si (001) surface	3
Bandgap reduction at wrinkles on the cleavage surfaces of GeSe single crystals	3
Theoretical computation of the phononic vibrational dynamics of Au3Pd, AuPd, and AuPd3 nanostructures at the [AunPdm]/Au(110) bimetallic ordered surface alloy systems	3
Methanol gas sensing properties of transition metals (V, Cr, and Mn)-doped BC3 flake	3
Single atom alloys 2.0: Exploiting undercoordination for stronger dissociative CH4 chemisorption	3
Atomic-level insights into single-layer Co-promoted MoS2 clusters supported on a rutile TiO2(110) model oxide support	3
Theoretical study on adsorption and dissociation of Li3BO3 and LiBO2 molecules on Zr(0 0 0 1)	3
Editorial Board	3
DFT study of small Re-Pt clusters supported on γ-Al2O3	3
Water activation and reaction with ethane to form CO2(g) and H2(g) on a Mn/Au surface	3
Alteration of the inter-chain distance between Au atomic wires on Si(111) induced by Tl adsorption	3
CO–induced roughening of Cu(111): formation and detection of reactive nanoclusters on metal surfaces	3
Electronic fingerprints for diverse interactions of methanol with various Zn-based systems	3
Editorial Board	3
Adsorption and dissociation of Cl2 on CuO(111) surface with first-principles study	3
Systematic computational study of oxide adsorption properties for applications in photocatalytic CO2 reduction	3
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	3
First principles study on the early nucleation process of carbon nanotubes on Ni (1 1 1) surface	3
Exploring the atomic-scale dynamics of Fe3O4(001) at catalytically relevant temperatures using FastSTM	3
Editorial Board	3
Possibility of chemisorption for benzene on stepped surface of coinage metals	3
Structural, magneto-electronic, and electric transport properties of pentagonal PdSe	3
Insight into the effect of alloying on the adsorption of benzene on Ag(100) surface: DFT calculations	3
Effect of embedded Cr on the structural phase transition of In/Si(111)4 × 1	2
Effect of tensile strain on photoelectric properties of C-doped SnSe2 system	2
LiOx-modification of Ni and Co3O4 surfaces: An XPS, LEIS and LEED study	2
Impact of Ni doping on the catalytic activity and stability of RuO2 electrocatalyst for the oxygen evolution reaction in acidic media	2
Editorial Board	2
A novel MoS2/Pd5 nanocluster heterojunction system with improved surface reactivity for efficient gas sensing: A DFT study	2
Computational insight into the selectivity of γ-valerolactone hydro	2
Nitrogen, oxygen, and hydrogen bonding and thermal stability of ambient exposed nitrogen-terminated H-diamond (111) surfaces studied by XPS and HREELS	2
Electronic and reactivity changes in epitaxially grown Ce1-xZrxO2-δ (111) thin films	2
Mechanistic study of CO2 hydrogenation to C1 products on molybdenum step site	2
LEED-IV analyses of tellurium adsorbate structures on iridium and gold surfaces	2
Editorial Board	2
Structural analysis and stable length of Au induced nanowires on Ge(001)	2
The reaction of thiols on a model gold catalyst leads to the formation of thiolates capable of self-coupling and of displacing carboxylic acids	2
Nitrogen vacancies in monolayer WSi2N4 for hydrogen evolution reaction: A first-principles study	2
DFT study on TiO2 facet-dependent As(III) oxidation process: Importance of As(IV) species	2
Time-resolved ambient pressure x-ray photoelectron spectroscopy: Advancing the operando study of ALD chemistry	2
Abnormal adsorption of lithium on the graphene surface of graphene/dT(H)-MoS2 heterostructures	2
Role of facet in the competitive pathway of ethylene epoxidation	2
Surface Gibbs free energy analyses of Sr segregation in lanthanum strontium iron oxide	2
High-throughput theoretical optimization of the selective reduction reaction of NO with NH3 on metal-organic frameworks	2
Asymmetric distortion of orbital hybridization at halogen-doped IrO2 monolayers for acidic water electrolysis	2
First-principles study of different oxidation process on Al(111) and Cu(111): Metal pulled-off effect	2
Editorial Board	2
Bi layers on the Mo(112) surface: A DFT study	2
Feasibility of Mo atom anchoring in h-BP monolayer for electric reduction of NO molecule	2
Insights into the interaction of nitrobenzene and the Ag(111) surface: A DFT study	2
Steps and catalytic reactions: CO oxidation with preadsorbed O on Rh(553)	2
Insight into the effects of gas molecules-adsorbed on 2D-FeS2: A DFT study	2
Editorial Board	2
Crystal facet-dependent product selectivity of CO2 reduction reaction on indium revealed by first-principles calculations	2
Surface band structure of the reconstructed Ir(001)-(5	2
Theoretical study of the initial stages of Ba growth on Si(100) substrate	2
A comparative analysis of the vibrational and structural properties of nearly incommensurate overlayer systems	2
Editorial Board	2
Annealing-induced void formation in SiO2 layers on Si substrates: Influence of surface orientation and hydrocarbon exposure	2
Analysis of the adsorption characteristics of gasification pollutants (HCl, COS, H2S, NH3 and HCN) on Ti-anchored graphene substrates	2
Preventing H2S poisoning of dense Pd membranes for H2 purification using an electric-field: An Ab initio study	2
Analytical approach for the collective diffusion: Multicomponent mixture of particles coadsorbed on a multisite square lattice	2
Tuning the Product Selectivity of Single-Atom Alloys by Active Site Modification	2
Hole-mediated ferromagnetic coupling in two-dimensional CrI3/VSe2 van der Waals heterostructures	2
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	2
A comparative theoretical study of the mechanism of ammonia decomposition on various Co/Ni catalysts using density functional theory	2
The 7×3	2
Graphene oxide as a potential carrier or remover for flotation collectors: A molecular dynamics study	2
Retarded room temperature Hamaker coefficients between bulk elemental metals	2
Editorial Board	2
Density functional theory study of trends in water dissociation on oxygen-preadsorbed and pure transition metal surfaces	2
Atomic Structures of Single-Layer Nanoislands of Ni, Cu, Rh, Pd, Ag, Ir, Pt, Au Supported on Au(111) from Density Functional Theory Calculations	2
Fe-Phthalocyanine on Cu(111) and Ag(111): A DFT+vdWs investigation	2
First principles calculation on cohesion properties of PdCu-Mo2C interfaces	2
Electronic and vibrational spectra of substitutional pair-defects of Boron and Nitrogen atoms in graphene and graphane	2
Substrate-modulation effect in on-surface synthesis	2