Surface Science

Article	Citations
On the wrong assignment of the XPS O1s signal at 531–532 eV attributed to oxygen vacancies in photo- and electro-catalysts for water splitting and other materials applications	348
Understanding of anti-corrosive behavior of some tetrazole derivatives in acidic medium: Adsorption on Cu (111) surface using quantum chemical calculations and Monte Carlo simulations	42
On the signatures of oxygen vacancies in O1s core level shifts	36
Carbon nanotubes doped with Ni, Pd and Pt: A density functional theory study of adsorption and sensing NO	31
Characterization of oxide-supported Cu by infrared measurements on adsorbed CO	28
Electronic work function, surface energy and electronic properties of binary Mg-Y and Mg- Al alloys: A DFT study	25
Spectroscopic analysis with tender X-rays: SpAnTeX, a new AP-HAXPES end-station at BESSY II	25
Unveiling the adsorption properties of 3d, 4d, and 5d metal adatoms on the MoS2 monolayer: A DFT-D3 investigation	24
The type-II PtSe2/WS2 van der Waals heterostructure: A high efficiency water-splitting photocatalyst	23
The role of oxygen vacancies on SnO2 surface in reducing cross-sensitivity between ambient humidity and CO: A first principles investigation	22
Interplay between transition-metal dopants and sulfur vacancies in MoS2 electrocatalyst	21
In-situ/operando X-ray absorption spectroscopic investigation of the electrode/electrolyte interface on the molecular scale	21
Surface functionalization of the honeycomb structure of zinc antimonide (ZnSb) monolayer: A first-Principles study	19
A first principles analysis of oxidation in titanium alloys with aluminum and vanadium	19
A density functional theory study of molecular H2S adsorption on (4,0) SWCNT doped with Ge, Ga and B	18
Adsorption behaviour of CF4 and COF2 gas on the GaN monolayer doped with Pt catalytic: A first-principles study	18
The study of water wettability on solid surfaces by molecular dynamics simulation	18
Nitrogen terminated diamond (111) by RF(N2) plasma – chemical states, thermal stability and structural properties	17
Adsorption behaviour of NO, NO2, CO and CS2 molecules on the surface of carbon-doped gallium nitride nanosheet: A DFT study	16
Formaldehyde oxidation on Co-doped reduced CeO2(111): First-principles calculations	15
DRIFTS investigation of toluene oxidation on CeO2 nanoparticles	15
Adsorption and dissociation mechanism of toluene on Pd (111) and PdO (101) surface: First principle calculation	14
Ethanol dimerization to Ethyl acetate and hydrogen on the multifaceted copper catalysts	14
LiOx-modification of Ni and Co3O4 surfaces: An XPS, LEIS and LEED study	13
General hydrogen gas sensing mechanism on SnO2 (110) surface based on DFT simulations	13

Vacancy defects in monolayer boron carbon nitride for enhanced adsorption of paraben compounds from aqueous stream: A quantum chemical study	13
DFT+U study of the electronic structure changes of WO3 monoclinic and hexagonal surfaces upon Cu, Ag, and Au adsorption. Applications for CO adsorption	13
Multifold enhancement in water dissociation with Ag/Ni bimetallic alloy surfaces	13
Growth and Raman spectroscopy of ultrathin ZnO(0001) films on Ag(001)	13
Effect of functional groups on VOCs adsorption by activated carbon: DFT study	12
Monte Carlo simulations of the self-assembly of hierarchically organized metal-organic networks on solid surfaces	12
Vacancy defects in the vertical heterostructures of graphene and MoS2	12
Pd, Ag and Rh doped (8,0) single-walled carbon nanotubes (SWCNTs): A DFT study on furan adsorption and detection	12
On the structure sensitivity of and CO coverage effects on formic acid decomposition on Pd surfaces	12
Adsorption mechanisms over ZrO2-modified Cu(1 1 1) surface for X (CH3OH, H2O and CO): A DFT+U Study	12
DFT Study of adsorption and diffusion of H2O	11
Surface reconstruction of CoO (111) and its effects on the formation of oxygen vacancy and OER activity	11
Adsorption and dissociation of NO2	11
LAMMPS molecular dynamics simulation of methane decomposition on nickel thin films at high temperatures	10
Surface structure of 1,4-benzenedithiol on Au(111)	10
Behaviour of ionic liquid adsorbed on the surface of nano silica particles and in confined system of silica matrices	10
Inverse photoemission of the light actinide metals and dioxides	10
The structure of Mn3O4 (110) thin films	10
Li+ doped anodic TiO2 nanotubes for enhanced efficiency of Dye-sensitized solar cells	10
DFT study of electronic properties of N-doped ZnO and ZnO/Cu(111) bilayer films	10
Surface oxidation mechanism of CoCrFeNi high entropy alloy	10
Coverage-dependent adsorption of small gas molecules on black phosphorene: a DFT study	10
Mechanism for CO2 electroreduction into C2 products at the low overpotential: Theoretical insights from an improved electrode/solution interface model	10
A simulated-TPD study of H2 desorption on metal surfaces	10
Epitaxial growth of highly-aligned MoS2 on c-plane sapphire	9
Vibrational Signatures of Sarin Adsorption on Anatase Surfaces	9
Analysis of the adsorption characteristics of gasification pollutants (HCl, COS, H2S, NH3 and HCN) on Ti-anchored graphene substrates	9
Designing and optimizing β1-borophene organic gas sensor: A theoretical study	9
Adsorption of polycyclic aromatic hydrocarbons on FeOOH polymorphs: A theoretical study	9
Defects investigation of bipolar exfoliated phosphorene nanosheets	9
The sputtering of radiolytic O2 in ion irradiated H2O-ice	9
Emergence of triangular features on ion irradiated silicon (100) surface	9
Adsorption and diffusion behavior of hydrogen on the M-doped (M=Zr, Mo, Y, Cu, Pd, Ir, Mg, Al, Si) Ti(0001) surfaces: A first-principles study	9
Adsorption and diffusion of Au, Pt, and Co adatoms on SrTiO3(001) surfaces: A density functional theory study	9
Structural properties, thicknesses, and qualities of plutonium oxide thin films prepared by polymer assisted deposition	8
Theoretical investigation of the surface orientation impact on the hydrogen vacancy formation of MgH2	8
First-principles investigation of aluminum intercalation in bilayer blue phosphorene for Al-ion battery	8
CO adsorption on MnO(100): Experimental benchmarks compared to DFT	8
Adsorption energies of porphyrins on MgO(100): An experimental benchmark for dispersion-corrected density-functional theory	8
Adsorption and degradation mechanism of 2,4,6-trinitrotoluene on TiO2 (110) surface	8
Catalytic properties of cyclo-carbon clusters: An investigation on o2	8
Structure and reaction pathways of octanoic acid on copper	8
Transformation of the InP(001) surface upon annealing in an arsenic flux	8
Tuning the Fermi surface of In/Si(111)-(7×	8
Adsorption of organophosphate nerve agent VX on the (101) surface of anatase titanium dioxide	8
Effects of transition metal doping on surface properties and resistance to Cl− adsorption of α-Al2O3	8
Insights into adsorptive interactions between antibiotic molecules and rutile-TiO2 (110) surface	8
Formation of ordered B structure on W(100)	8
Fe-Phthalocyanine on Cu(111) and Ag(111): A DFT+vdWs investigation	8
Tuning of the plasmon resonance location in Au nanostructures coated with a ultrathin film of Al2O3 – Optical measurements and FDTD simulations	8

Predicting adsorption energies and the physical properties of H, N, and O adsorbed on transition metal surfaces: A machine learning study	8
FeS monolayer as a potential anchoring material for lithium-sulfur batteries: A theoretical study	8
A DFT study on the role of oxygen vacancy on m-ZrO2 (1¯	7
Effect of functional groups on the adsorption of graphene oxide on iron oxide surface	7
Rationally designed 2D/2D highly reduced graphene oxide modified wide band gap semiconductor photocatalysts for hydrogen production	7
A DFT study on the adsorption properties of Ti3C2O2 MXene towards SF6 decomposition gases	7
Synchrotron X-ray standing wave Characterization of atomic arrangement at interface between transferred graphene and α-Al2O3(0001)	7
Self-metalation of a free-base porphyrin on a metal oxide surface mediated by extended defects: Insight from ab initio molecular dynamics simulations	7
Isocyanic acid (HNCO) dissociation on Rh(001) surface: A DFT study with and without dispersion correction	7
Simulation of metal-supported metal-Nanoislands: A comparison of DFT methods	7
CO and H2 adsorption on Au-Ni bimetallic surfaces: a combined experimental and DFT theoretical study	7
First-principles study on sodium storage properties of beryllium and boron dual-doped graphyne	7
Methane adsorption on the surface of metal (Fe, Ni, Pd) decorated SWCNT: A density functional theory (DFT) study	7
Mechanical stability, electronic, and optical properties of bulk and (001)-surfaces of Sr2RuO4-xFx quaternary alloy.	7
Self-organization of CoPc-F16CuPc mixture with non-equal composition on Ag(100): From sub-monolayer to monolayer coverage	7
Theoretical insights into CO oxidation activities on CeO2(111) steps	7
Theoretical analysis of the adsorption of phosphoric acid and model phosphate monoesters on CeO2(111)	6
Study of Adsorption of H2, CO and NO Gas Molecules on Molybdenum S	6
Epitaxial fabrication of topological Bi-Sb alloy films by surface alloying of Sb nanofilms	6
A DFT+U study on the adsorption of CO, H2S, PH	6
Surface transformation thermodynamics of alkaline earth carbonates using first-principles calculations	6
DFT study on TiO2 facet-dependent As(III) oxidation process: Importance of As(IV) species	6
Computational understanding of Fe-Pt synergy in promoting guaiacol hydrodeoxygenation	6
Functionalized semiconducting carbon nanotube arrays for gas phase explosives detection	6
A comparative analysis of different van der Waals treatments for molecular adsorption on the basal plane of 2H-MoS2	6
Core-level binding energy shifts between interior, terrace and edge atoms in MnO(001) thin films	6
Observation of band bending in WTe2 after surface oxidation	6
Ethylene oxidation on unpromoted silver catalysts: Reaction pathway and selectivity analysis using DFT calculations	6
Structure and electronic states of strongly interacting metal-organic interfaces: CuPc on Cu(100) and Cu(110)	6
Adsorption and activation of CO2 on Pt/CeOx/TiO2(110): Role of the Pt-CeOx interface	6
Adsorption and dissociation of 2-mercaptobenzothiazole on Cu (1 1 1): A DFT study	6
Effect of hydrogen concentration on the friction evolution mechanism of few-layer graphene: A molecular dynamics study in nanoscratch processes	6
Sheet doping for improved sensitivity of HCl on MoTe2	6
Temperature-dependent XPS studies on Ga-In alloys through the melting-point	6
Optical absorption in the terahertz region in HgTe/HgCd(Mn)Te double quantum well structures with a topological phase and structural inversion asymmetry	5
Understanding ZnO surface defects from first-principles simulation	5
Synthesis and characterization of iron oxide/MIL-101 composite via microwave solvothermal treatment	5
Nonmetal (B, C, N, O, F) doping regulates the electron distribution of monolayer MoS2 for Hg0 adsorption	5
Boron segregation and effect on hydrogen energetics near tungsten surfaces: A first-principles study	5
First-principles investigation of phosphate ester and carboxylic acid on BaTiO3 surfaces with stoichiometric terminations	5
Benzohydroxamic acid on rutile TiO2(110)-(1×1)– a comparison of ultrahigh-vacuum evaporation with deposition from solution	5
Tuning the workfunction of ZnO through surface doping with Mn from first-principles simulations	5
Structural variations of two-dimensional networks of 2,4,6-tris(4-bromophenyl)-1,3,5-triazine on Au(111) surface from solutions	5
Friction characteristics in graphene/MoS2 heterojunction	5
Atomic scattering of H and N on W(100): Effect of lattice vibration and electronic excitations on the dynamics	5
Functionalization strategies to facilitate multi-depth, multi-molecule modifications of nanostructured oxides for triggered release applications	5
Electronic and transport properties of Pb-dense reconstructions on Si(100)	5
Density functional theory study of trends in water dissociation on oxygen-preadsorbed and pure transition metal surfaces	5
Dopant-sheet interaction and its role in the enhanced chemical activity of doped MoTe2	5
Comparative density functional theory study for predicting oxygen reduction activity of single-atom catalyst	5
Atomic adsorption of Sn on mechanically cleaved WS2 surface at room temperature	5
Hazardous (NO2, NO, CO, CO2, SO2, and NH3) molecules interacting with Pt-decorated	5
Sequential lithium deposition on hexagonal boron nitride monolayer on Ir(111): Identifying intercalation and adsorption	5
Study on the relationship between Fe3O4 fouling and NiFe2O4 oxide layer in the secondary circuit of nuclear steam generator	5
Boron nanostructure formation on Mo(112) surface	5
Surface structure characterization of a (√5  ×  √5)-R26.6° reconstruction of strontium titanate (001) by X-ray photoelectron diffraction	5
Atomic structure and electron distribution of Co atoms adsorbed on Si(111) surface by NC-AFM/KPFM at 78 K	5
Etching Behaviors of Sapphire's C- Plane Cavity	5
Adsorption of binary mixtures on two-dimensional triangular lattices	5
Substrate-directed chiral selectivity of molecular self-assembled and covalent structures	5
Structural, magneto-electronic, and electric transport properties of pentagonal PdSe	5
Microgalvanic corrosion mechanism of the rare-earth phase in Mg binary alloys through first-principles calculation	5
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	5
A new 2D Si3X(X=S, 0) direct band gap semiconductor with anisotropic carrier mobility	5
First-principles study of benzene and its homologues upon graphene-metal surfaces: Comparison of London dispersion corrections	4
Understanding the influence of rare earth yttrium on surface characterizations of orthorhombic α-Mo2C(023) surface: A first-principle calculation approach	4
Evidence for the Eu 4f Character of Conduction-Band Edge at the Eu2O3 Surface Studied by Scanning Tunneling Spectroscopy	4
A DFT study of formic acid decomposition on the stoichiometric SnO2 surface as a function of iso-valent doping	4
The mechanism of catalytic degradation of secnidazole by semiconductor titanium dioxide: A density functional theory study	4
Electronic band structures of group-IV two-dimensional materials: Spin-orbit coupling and group theoretical analysis	4
A combined experimental and theoretical study of 1,4-bis(phenylethynyl)-2,5-bis(ethoxy)benzene adsorption on Au(111)	4
Subsurface nitrogen bonding and thermal stability of low-energy nitrogen implanted H-Diamond (100) surfaces studied by XPS and HREELS	4
SIMS studies of hydrogen interaction with the TiFe alloy surface: hydrogen influence on secondary ion yields	4
Mechanism of photocatalytic reduction of CO2 to CH4 on F-doped defective anatase TiO2(101) surface: A density functional theory study	4
Density functional theory-based investigation of hydrogen adsorption on zinc oxide (10	4
Structural analysis and stable length of Au induced nanowires on Ge(001)	4
The influence of SiC(111) surface with different layers on CH4 adsorption	4
Theoretical study of the oxygen adsorption energy for the supported Pt cluster, focused on the electronic metal-support interaction	4
Pb/NiSi2 atomic sandwich on Si(111)	4
Adsorption of ethane, ethene, and ethyne on reconstructed Fe3O4(001)	4

A density functional theory study of thiophene and pyridine adsorption on Pt/Rh-doped Cu (100) surface	4
Adsorption configurations of Co-phthalocyanine on In2O3(111)	4
On the adsorption of different tetranaphthylporphyrins on Cu(111) and Ag(111)	4
Layer-by-layer control of Ag film growth on Sn/Si(111)-(3	4
First principles calculation on cohesion properties of PdCu-Mo2C interfaces	4
Nanographene growth from benzene on Pt(111)	4
Appearance of unidirectional superstructure in silver intercalated 2H-NbSe2	4
Adsorption, self-assembly and self-metalation of tetra-cyanophenyl porphyrins on semiconducting CoO(100) films	4
2p excitation in target atoms in the interaction of slow ions with Al surfaces	4
Geometric effect of high-resolution electron energy loss spectroscopy on the identification of plasmons: An example of graphene	4
Synthesis of a planar, multicomponent catalytic surface of Na2CO3/MnO	4
Preventing H2S poisoning of dense Pd membranes for H2 purification using an electric-field: An Ab initio study	3
In situ DRIFTS and TPD studies on surface properties affecting SO2-resistance of Pt/TiO2 catalyst in low-temperature CO oxidation	3
The adsorption and XPS of triphenylamine-based organic dye molecules on rutile TiO2(110) prepared by UHV-compatible electrospray deposition	3
Insights into NinTim clusters adsorption and diffusion on B2-NiTi phase from atomistic simulations	3
Defect-induced decomposition of energetic nitro compounds at MgO Surface	3
Exploring the effects of potassium-doping on the reactive oxygen species of CeO2 (110) for formaldehyde catalytic oxidation: A DFT study	3
Oxygen induced faceting of Cu(911)	3
Comparative DFT study of the oxy(hydr)oxides of iron and aluminum – structural, electronic and surface properties.	3
Impact of the charge transfer process on the Fe2+/Fe3+distribution at Fe3O4 magnetic surface induced by deposited Pd clusters	3
Reaction mechanisms of the initial steps for the oxidation of (0001¯	3
Insight into the effect of alloying on the adsorption of benzene on Ag(100) surface: DFT calculations	3
Density functional theory investigation of As4 adsorption on Ti, V, Cr, Mn-doped graphene	3
Anchoring of phthalic acid on MgO(100)	3
Self-assembly of ClAlPc molecules on moiré-patterned graphene grown on Pt(111)	3
Layered Pt-Co alloys: Bulk, surface and nanoparticle analysis, based on DFT	3
Adsorption and dissociation of Cl2 on CuO(111) surface with first-principles study	3
Ligand effects on surface oxide at RhPd(100) alloy surfaces: A density functional theory calculation study	3
A DFT study on electrocatalytic performance of 12CaO·7Al2O3 (C12A7) with electrolytic LiI applied in DSSCs	3
Machine Learning for the edge energies of high symmetry Au nanoparticles	3
First-principles investigation of defective graphene anchored with small silicon clusters as a potential anode material for lithium-ion batteries	3
First-principles calculation of the resistance to lead-bismuth eutectic corrosion on Fe (111) surface of austenitic stainless steel	3
The importance of frontier orbital symmetry in the adsorption of diiodobenzene on MoS2(0001)	3
Stability and mobility of tungsten clusters on tungsten (110) surface: Ab initio and atomistic simulations	3
Adsorption and self-assembly of hexa-tert-butyl-hexa-peri-hexabenzocoronene on the si(111)-3	3
Surface functionalization of polypropylene nanoparticles in a pulsed low pressure air plasma discharge	3
Adsorption and reaction of an alkyne molecule on diverse oxygen-reconstructed Cu(110) surfaces	3
Molecular dynamics simulation of the fold of alkyl groups with different lengths when N-hexane molecules forming ordered structure on their functionalized graphene	3
Retarded room temperature Hamaker coefficients between bulk elemental metals	3
H− ion fractions scattered from Ag(111) and polycrystalline Ag	3
TiO2 anatase and rutile grains and the effect of particle printing on porphyrin adsorption	3
Mechanistic study of CO2 hydrogenation to C1 products on molybdenum step site	3
Dissociative adsorption of H2O and CO2 on the clean and O-pre-covered high index Ru surfaces: Corrugated Ru(11−21) and stepped Ru(20−21) surfaces	3
Ordering of copper phthalocyanine films on functionalized Si(111)	3
Hydrogen ion scattering from alkali/graphene surface: Alkali core states effects	3
Observing an ordered surface phase by B deposition on Cu(110)	3
First principles modeling of CO2 adsorption on (100), (010), and (001) surfaces of wollastonite for applications in enhanced rock weathering	3
Resonance intensity of the n = 1 image potential state of graphene on SiC via two-photon photoemission	3
Formation of the incommensurate Si(111)-∼5.4 × ∼5.4-In surface	3
Adsorption of benzene on defective Pt surfaces: A DFT study	3
The effect of rutile TiO2	3
Mesoscopic self-ordering in oxygen doped Ce films adsorbed on Mo(112)	3
Molecular dynamics simulation of the influence of doping on the water absorption characteristics of kaolinite	3
A DFT study of H2S, H2O, SO2 and CH4 Adsorption Behavior on Graphene Surface Decorated with Alkaline Earth Metals	3
Enhanced OER activity of FePc molecule by substrate effects: A first principles study	3
Tuning electronic and optical properties of bismuth monolayers by molecular adsorption	3
Nitrogen vacancies in monolayer WSi2N4 for hydrogen evolution reaction: A first-principles study	3
Steps and catalytic reactions: CO oxidation with preadsorbed O on Rh(553)	3
Nondissociative activation of O2 for SO2 oxidation on metal-free N-doped carbocatalyst	3
Strong localization in weakly disordered epitaxial graphene	3
First-principles calculations of Mn incorporation into GaAs(110)	3
Theoretical estimation of surface magnetic anisotropy on L10	3
Density functional theory screening of thiophene adsorbents and study of adsorption mechanism	3
Interaction of bimetallic Zn/Au(111) surfaces with O2 or NO2 and formation of ZnOx/Au(111)	3
Phase diagrams of semi-infinite systems by renormalization group theory and Monte Carlo simulation	3
Structural investigation of flat overlayer and surface alloy of Sn on Mo(110)	3
Copper-phthalocyanine (CuPc) and O, Li and Mn adatoms on graphene substrate: First-principles study of stability, magnetism and electronic properties	3
In-situ near-ambient-pressure photoelectron spectroscopy investigations of high-work-function MoO3 on 4H-SiC(0001)	3
A DFT study of site-dependent energetics of hexagonal MoS	3
Oxidation and corrosion investigation on Ti2AlV (110) surface using first principle approach	3
Rotational epitaxy of h-BN on Cu (110)	3
Step by step rare-earth catalyzed SiOx annealing and simultaneous formation of Europium- silicide by low coverage of Eu doped Gd2O3 nanoparticles	3
Incorporation of Fe3+ ions into the W6+ and N3‒ doped TiO2: Exploration of crucial role of Fe3+ dopant ion and correlation of adsorption characteristics with reaction dynamics	3
First principles investigation on adsorption mechanism of As(OH)3 on the kaolinite (001) surface	2
Reactivity of a model SCILL: Influence of co-adsorbed [C2C1Im][OTf] on the dehydrogenation of dimethylamine on Pt(111)	2
Reflections on the effect of an external flux in surface physics	2
Cohesion properties and hydrogen permeation at PdCu/TiAl interface	2
Theoretical study of methanol activation catalyzed by B11N11 and B14N14 nano-cages	2
ZnO(101	2
Radical-promoted room-temperature terminal alkyne activation on Au(111)	2
Precise chemical state analyses of ultrathin hafnium films deposited on clean Si(111)-7 × 7 surface using high-resolution core-level photoelectron spectroscopy	2
Ab initio thermodynamic and kinetic modeling of molecular adsorption and reaction properties on PuO2(111) surface under exposure to environmental gases	2
Temperature-dependent friction coefficient on flat graphite plane	2
Hydrogen and oxygen recombination reaction on Pt–Ni and Pt–Co based alloys using density functional theory	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
Significance of different dopamine species as reducing agents of graphene oxide: Fundamental aspects	2
Role of facet in the competitive pathway of ethylene epoxidation	2
Cu-phthalocyanine long-range ordered bulk growth due to the weak interaction with highly oriented pyrolytic graphite substrate	2
Adsorption mechanism of formaldehyde, ammonia and sulfur dioxide gases on inexpensive metal-doped ZnO surface: A DFT study	2
Distortion of SiC lattice induced by carbon-coating on (100) and (111) surfaces - ab-initio and molecular dynamics study	2
Coverage-dependent study of nickel tetraphenyl-porphyrin on Au(332) and Au(788)	2
Theoretical study of CO2 hydrogenation to methanol on modified Au/In2O3 catalysts: Effects of hydrogen spillover and activation energy prediction for hydrogen transfer	2
Self-metalation of monophosphonic acid tetraphenylporphyrin on TiO2(110)-(1×1)	2
Annealing-induced void formation in SiO2 layers on Si substrates: Influence of surface orientation and hydrocarbon exposure	2
The mechanism of ethanol steam reforming on Co10|α-Al2O3 (0001) surface: A DFT study	2