Surface Science

Article	Citations
Editorial Board	716
LAMMPS molecular dynamics simulation of methane decomposition on nickel thin films at high temperatures	41
Pd, Ag and Rh doped (8,0) single-walled carbon nanotubes (SWCNTs): A DFT study on furan adsorption and detection	32
Understanding the effects of manganese and zinc promoters on ferrite catalysts for CO2 hydrogenation to hydrocarbons through colloidal nanocrystals	31
Methanol adsorption and dissociation on GaP(110) studied by ambient pressure X-ray photoelectron spectroscopy	30
Adsorption of dihalogen molecules X2 (X = F, Cl, Br and I) on the Fe/W(110) substrate	26
Interaction between electric dipoles on co-adsorption energy of CO molecules and O atoms on Rh surface	23
Editorial Board	22
Core-level photoelectron spectroscopy study on the buffer-layer formed in approximately atmospheric pressure argon on n-type and semi-insulating SiC(0001)	21
Temperature-dependent friction coefficient on flat graphite plane	20
Theoretical insights into CO oxidation activities on CeO2(111) steps	20
Study on the flotation mechanism of cobalt-bearing pyrite: A DFT calculation	20
Adsorption, self-assembly and self-metalation of tetra-cyanophenyl porphyrins on semiconducting CoO(100) films	19
ZnO(101	19
Electronic band structures of group-IV two-dimensional materials: Spin-orbit coupling and group theoretical analysis	19
A first-principles and mesoscopic model analysis for pair, trio, and quarto interactions of Au adatoms on Ag(100)	19
Adsorption of benzene on defective Pt surfaces: A DFT study	18
Which crystal structure is present on the surface of Ti2<	18
Nonmetal (B, C, N, O, F) doping regulates the electron distribution of monolayer MoS2 for Hg0 adsorption	16
DFT Study of adsorption and diffusion of H2O	16
Surface Debye temperature determination from LEED: correlation to defects in epitaxial films	16
Effects of co-adsorbed water on different bond cleavages involved in acetic acid decomposition on Pt (111)	15
Surface science studies on electron-induced reactions of NH3 and their perspectives for enhancing nanofabrication processes	15
Editorial Board	15
Reconstruction of calcite (10.4) manifests itself in the tip-assisted diffusion of water	15

A simulated-TPD study of H2 desorption on metal surfaces	15
Editorial Board	14
Electronic and magnetic properties of Mn-doped and Mn-X (F, Cl, Br, I) co-doped modulated monolayer SnSe2	14
ReaxFF MD simulation on the deterioration of Fe2O3 passivation film in the hydrochloric acid coupled with mechanical processing	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
Atomic structure and peculiarities of the electronic properties of Br layers on Ag(111) at different coverages	13
Interfacial molecular structure and orientation evolution of the polystyrene under confinement during annealing revealed by sum frequency generation vibrational spectroscopy	12
Editorial Board	12
Study on the relationship between Fe3O4 fouling and NiFe2O4 oxide layer in the secondary circuit of nuclear steam generator	12
A comparative analysis of different van der Waals treatments for molecular adsorption on the basal plane of 2H-MoS2	12
Editorial Board	11
Desorption activation energy of hydrogen from the Si (111)1x1: H surface studied by optical sum frequency generation and second harmonic generation	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
Editorial Board	11
The CO oxidation on Mn atom embedded in N vacancy of C3N monolayer: A DFT-D study	11
Editorial Board	11
The adsorption and XPS of triphenylamine-based organic dye molecules on rutile TiO2(110) prepared by UHV-compatible electrospray deposition	11
Theoretical study on surface stability, distortion and oxygen adsorption behavior of TiZrHfNb high entropy alloys	10
Scanning tunneling microscopy and spectroscopy of NiTe2	10
Relativistic effects at surfaces and interfaces	10
Revealing the H-bonding nature of water bilayers on Au(111)	10
Adsorbate-induced effects on the H− ion collisions with Na/Ag(111) and K/Ag(111) surfaces	10
Epitaxial fabrication of topological Bi-Sb alloy films by surface alloying of Sb nanofilms	10
Bismuth as a buffer layer for metal contact with silicon carbide studied by In situ photoelectron spectroscopy	9
Surface grain orientation mapping using grazing incidence X-ray diffraction	9
Reactivity of graphene-supported Co clusters	9
Identification of environment-dependent dominant and metastable doped NiO(110) surfaces	9
Adsorption and disproportionation of carbon monoxide on faceted-gold surfaces and edges	9
Modeling the phase boundaries in Cu(100)-(2√2 × √2)R45°-O missing row reconstruction (MRR) structure	9
Iodine adsorption on the Ag(110) surface: Uniaxial compression and iodide growth	9
The study of water wettability on solid surfaces by molecular dynamics simulation	9
Rationalizing the “anomalous” electrochemical Stark shift of CO at Pt(111) through vibrational spectroscopy and density-functional theory calculations	9
First principles modeling of CO2 adsorption on (100), (010), and (001) surfaces of wollastonite for applications in enhanced rock weathering	8
Investigation of (001), (010), and (100) surface termination and surface energies of the Zintl Ca5Ga2Sb6	8
Theoretical evaluation of M/H-magadiite and Al modified M/H-[Al]-magadiites single-atom catalysts (M = Ag, Au, Pd, and Pt)	8
Growth kinetics of a perfectly flat Bi(110) film during low-temperature deposition and subsequent annealing	8
Theoretical study on the formation of diamond germanium vacancy color center	8
Transforming the electronic properties of phosphorene through charge transfer superatomic doping	8
An STM study on the diffusion of O atoms on a CO-covered Ru(0001) surface—The role of domain boundaries	7
Adsorption behaviour of CF4 and COF2 gas on the GaN monolayer doped with Pt catalytic: A first-principles study	7
Boronic acid adsorption on TiO2 rutile (110): A DFT+U study	7
Preface - Young Investigator Special issue 2022	6
Theoretical study on the effects of alloying elements on oxygen-adsorption properties of the Ti2AlNb surface	6
Preface - Young Investigator 2023	6
Editorial Board	6
The rise of electrochemical surface science: From in situ interface structure to operando dynamics	6
Preface	6
Adsorption and reaction of an alkyne molecule on diverse oxygen-reconstructed Cu(110) surfaces	6
A density functional theory study of thiophene and pyridine adsorption on Pt/Rh-doped Cu (100) surface	6

In-situ near-ambient-pressure photoelectron spectroscopy investigations of high-work-function MoO3 on 4H-SiC(0001)	6
Strain effects on the adsorption behavior of PtS2 monolayer as anchoring material for lithium-sulfur batteries: A DFT study	6
Self-assembled and crystalline films of rubrene grown on Cd(0001) surface	6
First-principles study of NO adsorption on defective hexagonal boron nitride monolayer	6
Formation of germanene with free-standing lattice constant	6
Adsorption of trimethylaluminum on period 4 and 5 transition metal surfaces	6
The effect of biaxial strain on the optoelectronic properties of a single-layer 2H-GaS system with S vacancies	6
Adsorption behavior of Cl2 on TiC0.89O0.11(001) surface based on the first principle calculation	6
Observing an ordered surface phase by B deposition on Cu(110)	6
“Single-atom” catalysis: An opportunity for surface science	5
Adsorption and sensing performances of transition metal doped ZnO monolayer for CO and NO: A DFT study	5
Stability and dissolution of single-crystalline iron oxide thin films in electrochemical environments	5
Corrigendum to Functionalized Silica Nanoparticles within a Multicomponent Oil Emulsion by molecular dynamic study	5
Adsorption mechanisms over ZrO2-modified Cu(1 1 1) surface for X (CH3OH, H2O and CO): A DFT+U Study	5
Au adsorption on stepped Si(hhk)-Au surfaces	5
Hydrogen complexes on single-atom alloys: A combined DFT – Kinetic Monte Carlo study	5
Modeling the self-assembly of L-cysteine molecules on the Au(111) surface: A lattice model approach	5
Reactivity of a model SCILL: Influence of co-adsorbed [C2C1Im][OTf] on the dehydrogenation of dimethylamine on Pt(111)	5
Heterogeneous catalytic reaction of NO2 to HONO on hematite	5
The mechanism of catalytic degradation of secnidazole by semiconductor titanium dioxide: A density functional theory study	5
Ab initio thermodynamic and kinetic modeling of molecular adsorption and reaction properties on PuO2(111) surface under exposure to environmental gases	5
Charge transfer at interfaces of copper clusters on TiO2(110) and SiOx	5
Anchoring of phthalic acid on MgO(100)	5
Selective hydrogenation of acetylene to ethylene: Performance of a Pt monolayer over an α-WC(0001) surface for binding and hydroconversion of acetylene	5
Effect of surface on internal structure and apparent lattice parameter of nanocrystalline SiC grains modelled by molecular dynamics simulations	4
Surface transformation thermodynamics of alkaline earth carbonates using first-principles calculations	4
CO2 adsorption on a K-promoted MgO surface: A DFT theoretical study	4
Role of oxygen vacancies in CO2 methanation over zirconia: A mechanistic DFT and microkinetic study	4
Scanning tunneling microscopy of MnO ultrathin films on Au(111)	4
Phosphonic acid adsorption on α-Bi4
Sheet doping for improved sensitivity of HCl on MoTe2	4
Understanding ZnO surface defects from first-principles simulation	4
Properties and self-adsorptions for ZrC low-index surfaces: A first-principles study	4
Editorial Board	4
Pb/NiSi2 atomic sandwich on Si(111)	4
Investigation of coverage dependence of the stretching frequency of CO adsorbed on Pd surfaces at low coverage limits	4
On-surface stepwise dehalogenative homocoupling of 2,7-dibromotriphenylene on Au(111) surface	4
The effects of chlorine-containing species on cinnabar: A density functional theory investigation into the surface adsorption reactivity of mercury sulfide	4
Significance of different dopamine species as reducing agents of graphene oxide: Fundamental aspects	4
Functionalized silica nanoparticles within a multicomponent oil emulsion by molecular dynamic study	4
Theoretical investigation of NH3 nitridation on Cl-terminated Si(100)-2 × 1 surfaces	4
DFT-based mesoscopic interactions of N adatoms on Cu(100)	4
Coverage-dependent study of nickel tetraphenyl-porphyrin on Au(332) and Au(788)	4
Dual decomposition pathways for L-aspartic acid on Ni(100)	4
Growth of an Fe buckled honeycomb lattice on Be(0001)	3
Oxygen induced faceting of Cu(911)	3
Growth and Ag-encapsulation of Pt islands on Ag(111) at room temperature	3
Boron nanostructure formation on Mo(112) surface	3
The evolution of model Rh/Fe3O4(001) catalysts in hydrogen environments	3
Bilayer-by-bilayer growth of vanadyl phthalocyanine molecules on Bi(111) surface	3
Straight sections of step edges on a NiAl(110) curved single crystal surface used to calculate an approximation of step formation energy	3
Effect of hydrogen concentration on the friction evolution mechanism of few-layer graphene: A molecular dynamics study in nanoscratch processes	3
First-principles calculations of Mn incorporation into GaAs(110)	3
Adsorption of organic molecules on titania: The advantages of using bond orders to gauge interaction strength	3
DFT study of electronic properties of N-doped ZnO and ZnO/Cu(111) bilayer films	3
Friction characteristics in graphene/MoS2 heterojunction	3
Theoretical study of gas-sensitive properties of O+Pd13 clusters	3
Ag growth on the Ag2Bi Rashba alloy	3
H2O-based atomic layer deposition mechanism of aluminum oxide using trimethylaluminum	3
Erratum to “Reactivity of graphene-supported Co clusters”	3
Growth and atomic structure of twisted bilayer graphene formed on Ni(111) by segregation	3
Adsorption of noble fission gas atoms Xe and Kr on Ti- and V-based bare MXenes: An ab-initio DFT investigation	3
Imaging three phases of iodine on Ag (111) using low-temperature scanning tunneling microscopy	2
Elemental Distribution and Melting Characteristics of FeNi nanoparticles on W(110) surfaces	2
Adsorption and self-assembly of hexa-tert-butyl-hexa-peri-hexabenzocoronene on the si(111)-3	2
Comparison of different approaches to texturing monocrystalline silicon wafers for solar cell applications	2
Synthesis of Van der Waals stretched antimonene via remote epitaxy	2
Kinetics and the crystallographic structure of bismuth during liquefaction and solidification on an insulating substrate	2
Water activation and reaction with ethane to form CO2(g) and H2(g) on a Mn/Au surface	2
Electronic fingerprints for diverse interactions of methanol with various Zn-based systems	2
Editorial Board	2
Adhesion properties of the B- and N-doped graphene/Fe(110) interface	2
Corrigendum to “Electronic band structures of group-IV two-dimensional materials: Spin-orbit coupling and group theoretical analysis” [Surface Science 714 (2021) 121917]	2
Enhanced OER activity of FePc molecule by substrate effects: A first principles study	2
Geometric effect of high-resolution electron energy loss spectroscopy on the identification of plasmons: An example of graphene	2
STM study of surface restructuring of oxidized Cu(100)	2
Functionalized semiconducting carbon nanotube arrays for gas phase explosives detection	2
A type-II two-dimensional Blue-P/Al2SO van der Waals heterostructure with the potential for photovoltaics and photocatalysis applications	2
Editorial Board	2
Single atom alloys 2.0: Exploiting undercoordination for stronger dissociative CH4 chemisorption	2

Alteration of the inter-chain distance between Au atomic wires on Si(111) induced by Tl adsorption	2
Exploring the atomic-scale dynamics of Fe3O4(001) at catalytically relevant temperatures using FastSTM	2
Editorial Board	2
Theoretical computation of the phononic vibrational dynamics of Au3Pd, AuPd, and AuPd3 nanostructures at the [AunPdm]/Au(110) bimetallic ordered surface alloy systems	2
First-principles calculation of the resistance to lead-bismuth eutectic corrosion on Fe (111) surface of austenitic stainless steel	2
The extended Ising model Hamiltonian for order-disorder phase transition on the clean Si (001) surface	2
The investigation of initial decomposition paths of methyltrichlorosilane on (0001) and (0001	2
SIMS studies of hydrogen interaction with the TiFe alloy surface: hydrogen influence on secondary ion yields	2
Renewable adsorption/desorption of sarin on TM-doped CNTs: First principle calculations	2
Surface functionalization of polypropylene nanoparticles in a pulsed low pressure air plasma discharge	2
The effect of Al component on the adsorption structure of doped precursors on the NH2covered AlxGa1-xN(0001) surfaces	2
Local effects during ion scattering on adsorbate-covered surfaces	2
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	2
Systematic computational study of oxide adsorption properties for applications in photocatalytic CO2 reduction	2
CO–induced roughening of Cu(111): formation and detection of reactive nanoclusters on metal surfaces	2
Ligand-functionalized surfaces for chemoselective heterogeneous catalysis	2
A first principles analysis of oxidation in titanium alloys with aluminum and vanadium	2
Adsorption and dissociation of Cl2 on CuO(111) surface with first-principles study	2
Simulation of metal-supported metal-Nanoislands: A comparison of DFT methods	2
Bandgap reduction at wrinkles on the cleavage surfaces of GeSe single crystals	2