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	234
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	39
On the signatures of oxygen vacancies in O1s core level shifts	28
Carbon nanotubes doped with Ni, Pd and Pt: A density functional theory study of adsorption and sensing NO	26
Interplay between transition-metal dopants and sulfur vacancies in MoS2 electrocatalyst	20
Non-retarded room temperature Hamaker constants between elemental metals	20
Unveiling the adsorption properties of 3d, 4d, and 5d metal adatoms on the MoS2 monolayer: A DFT-D3 investigation	19
Spectroscopic analysis with tender X-rays: SpAnTeX, a new AP-HAXPES end-station at BESSY II	19
Characterization of oxide-supported Cu by infrared measurements on adsorbed CO	19
In-situ/operando X-ray absorption spectroscopic investigation of the electrode/electrolyte interface on the molecular scale	19
EXAFS as a probe of actinide oxide formation in the tender X-ray regime	18
The type-II PtSe2/WS2 van der Waals heterostructure: A high efficiency water-splitting photocatalyst	18
Electronic work function, surface energy and electronic properties of binary Mg-Y and Mg- Al alloys: A DFT study	18
The role of oxygen vacancies on SnO2 surface in reducing cross-sensitivity between ambient humidity and CO: A first principles investigation	18
Prediction of temperature range for the onset of fuzz formation in helium-plasma-implanted tungsten	17
Surface functionalization of the honeycomb structure of zinc antimonide (ZnSb) monolayer: A first-Principles study	17
Periodic DFT study of water adsorption on m-WO3(001), m-WO3(100), h-WO3(001) and h-WO3(100). Role of hydroxyl groups on the stability of polar hexagonal surfaces	17
Adsorption behaviour of CF4 and COF2 gas on the GaN monolayer doped with Pt catalytic: A first-principles study	16
Low-index surface energies, cleavage energies, and surface relaxations for crystalline NiAl from first-principles calculations	16
A density functional theory study of molecular H2S adsorption on (4,0) SWCNT doped with Ge, Ga and B	15
Adsorption behaviour of NO, NO2, CO and CS2 molecules on the surface of carbon-doped gallium nitride nanosheet: A DFT study	14
On energy accommodation coefficient of gas molecules on metal surface at high temperatures	14
Ethanol dimerization to Ethyl acetate and hydrogen on the multifaceted copper catalysts	14
The self-assembly of a low symmetric aromatic carboxylic acid with meta-carboxyl groups regulated by pyridine derivatives	13
The adsorption and dissociation of N2O on CuO(111) surface: The effect of surface structures	13

Adsorption and dissociation mechanism of toluene on Pd (111) and PdO (101) surface: First principle calculation	12
Vacancy defects in monolayer boron carbon nitride for enhanced adsorption of paraben compounds from aqueous stream: A quantum chemical study	12
Formaldehyde oxidation on Co-doped reduced CeO2(111): First-principles calculations	11
On the structure sensitivity of and CO coverage effects on formic acid decomposition on Pd surfaces	11
Growth and Raman spectroscopy of ultrathin ZnO(0001) films on Ag(001)	11
DRIFTS investigation of toluene oxidation on CeO2 nanoparticles	11
Multifold enhancement in water dissociation with Ag/Ni bimetallic alloy surfaces	11
Monte Carlo simulations of the self-assembly of hierarchically organized metal-organic networks on solid surfaces	11
Theoretical study of oxygen adsorption energy on supported metal cluster using d-band center theory and HSAB concept	11
Nitrogen terminated diamond (111) by RF(N2) plasma – chemical states, thermal stability and structural properties	11
A first principles analysis of oxidation in titanium alloys with aluminum and vanadium	11
Effect of functional groups on VOCs adsorption by activated carbon: DFT study	10
DFT study of electronic properties of N-doped ZnO and ZnO/Cu(111) bilayer films	10
Surface topography and composition of NiPd alloys under oblique and normal gas cluster ion beam irradiation	10
Molecular dynamics simulations of the growth of Ge on Si	10
DFT+U study of the electronic structure changes of WO3 monoclinic and hexagonal surfaces upon Cu, Ag, and Au adsorption. Applications for CO adsorption	10
DFT Study of adsorption and diffusion of H2O	10
Pd, Ag and Rh doped (8,0) single-walled carbon nanotubes (SWCNTs): A DFT study on furan adsorption and detection	10
Coverage-dependent adsorption of small gas molecules on black phosphorene: a DFT study	10
The study of water wettability on solid surfaces by molecular dynamics simulation	10
Structural and local electronic properties of clean and Li-intercalated graphene on SiC(0001)	10
Vibrational Signatures of Sarin Adsorption on Anatase Surfaces	9
Adsorption and dissociation of NO2	9
Adsorption mechanisms over ZrO2-modified Cu(1 1 1) surface for X (CH3OH, H2O and CO): A DFT+U Study	9
LiOx-modification of Ni and Co3O4 surfaces: An XPS, LEIS and LEED study	9
Adsorption and diffusion of Au, Pt, and Co adatoms on SrTiO3(001) surfaces: A density functional theory study	9
Vacancy defects in the vertical heterostructures of graphene and MoS2	9
Radiation damage of liquid electrolyte during focused X-ray beam photoelectron spectroscopy	9
Mechanism for CO2 electroreduction into C2 products at the low overpotential: Theoretical insights from an improved electrode/solution interface model	9
Surface reconstructions in Pb/Si(100) system: Composition and atomic arrangement	8
Adsorption and degradation mechanism of 2,4,6-trinitrotoluene on TiO2 (110) surface	8
The sputtering of radiolytic O2 in ion irradiated H2O-ice	8
A molecular level insight into adsorption of β-lactam antibiotics on vermiculite surface	8
General hydrogen gas sensing mechanism on SnO2 (110) surface based on DFT simulations	8
Comparing the performance of density functionals in describing the adsorption of atoms and small molecules on Ni(111)	8
Li+ doped anodic TiO2 nanotubes for enhanced efficiency of Dye-sensitized solar cells	8
Structure and reaction pathways of octanoic acid on copper	8
Tuning the Fermi surface of In/Si(111)-(7×	8
FeS monolayer as a potential anchoring material for lithium-sulfur batteries: A theoretical study	8
Surface reconstruction of CoO (111) and its effects on the formation of oxygen vacancy and OER activity	8
Designing and optimizing β1-borophene organic gas sensor: A theoretical study	8
CO adsorption on MnO(100): Experimental benchmarks compared to DFT	8
Adsorption of polycyclic aromatic hydrocarbons on FeOOH polymorphs: A theoretical study	7
Adsorption energies of porphyrins on MgO(100): An experimental benchmark for dispersion-corrected density-functional theory	7
Structural properties, thicknesses, and qualities of plutonium oxide thin films prepared by polymer assisted deposition	7
Mechanisms of Degradation of Toxic Nerve Agents: Quantum-chemical Insight into Interactions of Sarin and Soman with Molybdenum Dioxide	7
A simulated-TPD study of H2 desorption on metal surfaces	7
Inverse photoemission of the light actinide metals and dioxides	7
Epitaxial growth of highly-aligned MoS2 on c-plane sapphire	7
Surface structure of 1,4-benzenedithiol on Au(111)	7

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	7
Behaviour of ionic liquid adsorbed on the surface of nano silica particles and in confined system of silica matrices	7
Formation of ordered B structure on W(100)	7
Synchrotron X-ray standing wave Characterization of atomic arrangement at interface between transferred graphene and α-Al2O3(0001)	7
Defects investigation of bipolar exfoliated phosphorene nanosheets	7
Simulation of metal-supported metal-Nanoislands: A comparison of DFT methods	7
Analysis of the adsorption characteristics of gasification pollutants (HCl, COS, H2S, NH3 and HCN) on Ti-anchored graphene substrates	7
Adsorption of phenylphosphonic acid on rutile TiO2(110)	7
First-principles study on sodium storage properties of beryllium and boron dual-doped graphyne	7
Transformation of the InP(001) surface upon annealing in an arsenic flux	7
Fe-Phthalocyanine on Cu(111) and Ag(111): A DFT+vdWs investigation	6
Theoretical analysis of the adsorption of phosphoric acid and model phosphate monoesters on CeO2(111)	6
Isocyanic acid (HNCO) dissociation on Rh(001) surface: A DFT study with and without dispersion correction	6
Tight-binding Ising modeling of the interplay between bulk ordering and surface segregation in Pt-Ag nanoalloys	6
Catalytic properties of cyclo-carbon clusters: An investigation on o2	6
Surface oxidation mechanism of CoCrFeNi high entropy alloy	6
Tuning of the plasmon resonance location in Au nanostructures coated with a ultrathin film of Al2O3 – Optical measurements and FDTD simulations	6
New LaMnO3 surface energy results obtained from density-functional theory	6
The structure of Mn3O4 (110) thin films	6
Adsorption of organophosphate nerve agent VX on the (101) surface of anatase titanium dioxide	6
Study of Adsorption of H2, CO and NO Gas Molecules on Molybdenum	6
Insights into adsorptive interactions between antibiotic molecules and rutile-TiO2 (110) surface	6
Reactivity of bimetallic nanostructured electrocatalysts for the hydrogen adsorption. An atomistic view	6
Temperature dependence of CO oxidation on Rh(111) by adsorbed oxygen	6
Ethylene oxidation on unpromoted silver catalysts: Reaction pathway and selectivity analysis using DFT calculations	6
Emergence of triangular features on ion irradiated silicon (100) surface	6
Effects of transition metal doping on surface properties and resistance to Cl− adsorption of α-Al2O3	6
Epitaxial fabrication of topological Bi-Sb alloy films by surface alloying of Sb nanofilms	6
Self-organization of CoPc-F16CuPc mixture with non-equal composition on Ag(100): From sub-monolayer to monolayer coverage	6
LAMMPS molecular dynamics simulation of methane decomposition on nickel thin films at high temperatures	6
Atomic scattering of H and N on W(100): Effect of lattice vibration and electronic excitations on the dynamics	5
Theoretical investigation of the surface orientation impact on the hydrogen vacancy formation of MgH2	5
CO and H2 adsorption on Au-Ni bimetallic surfaces: a combined experimental and DFT theoretical study	5
Carbon influence on hydrogen absorption and adsorption on Fe-C alloy surfaces	5
Functionalization strategies to facilitate multi-depth, multi-molecule modifications of nanostructured oxides for triggered release applications	5
Boron segregation and effect on hydrogen energetics near tungsten surfaces: A first-principles study	5
Atomic adsorption of Sn on mechanically cleaved WS2 surface at room temperature	5
Mechanical stability, electronic, and optical properties of bulk and (001)-surfaces of Sr2RuO4-xFx quaternary alloy.	5
Adsorption and dissociation of 2-mercaptobenzothiazole on Cu (1 1 1): A DFT study	5
Boron nanostructure formation on Mo(112) surface	5
Stable π-radical 2,2-diphenyl-1-picrylhydrazyl (DPPH) adsorbed at the elbows of22	5
Surface transformation thermodynamics of alkaline earth carbonates using first-principles calculations	5
Nanographene growth from benzene on Pt(111)	5
A DFT study on the adsorption properties of Ti3C2O2 MXene towards SF6 decomposition gases	5
The influence of oxygen on the neutralization of slow helium ions scattered from transition metals and aluminum surfaces	5
Adsorption of binary mixtures on two-dimensional triangular lattices	5
Self-metalation of a free-base porphyrin on a metal oxide surface mediated by extended defects: Insight from ab initio molecular dynamics simulations	5
Adsorption and activation of CO2 on Pt/CeOx/TiO2(110): Role of the Pt-CeOx interface	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
Optical absorption in the terahertz region in HgTe/HgCd(Mn)Te double quantum well structures with a topological phase and structural inversion asymmetry	5
Synthesis and characterization of iron oxide/MIL-101 composite via microwave solvothermal treatment	5
A DFT+U study on the adsorption of CO, H2S, PH	5
Observation of band bending in WTe2 after surface oxidation	5
Electronic and transport properties of Pb-dense reconstructions on Si(100)	5
First-principles investigation of aluminum intercalation in bilayer blue phosphorene for Al-ion battery	5
Growth, characterization, and stability testing of epitaxial MgO (100) on GaAs (100)	5
First-principles investigation of phosphate ester and carboxylic acid on BaTiO3 surfaces with stoichiometric terminations	5
Methane adsorption on the surface of metal (Fe, Ni, Pd) decorated SWCNT: A density functional theory (DFT) study	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 comparative analysis of different van der Waals treatments for molecular adsorption on the basal plane of 2H-MoS2	5
Oxidation of a c-Tb2O3(111) thin film by the sequential formation of stoichiometric phases	4
On the adsorption of different tetranaphthylporphyrins on Cu(111) and Ag(111)	4
Friction characteristics in graphene/MoS2 heterojunction	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
Saturation of Magnesium Dichloride Crystallites by Titanium Tetrachloride	4
Dopant-sheet interaction and its role in the enhanced chemical activity of doped MoTe2	4
A combined experimental and theoretical study of 1,4-bis(phenylethynyl)-2,5-bis(ethoxy)benzene adsorption on Au(111)	4
Adsorption of ethane, ethene, and ethyne on reconstructed Fe3O4(001)	4
A subtle balance between interchain interactions and surface reconstruction at the origin of the alkylthiol/Au(111) self-assembled monolayer geometry	4
Geometric effect of high-resolution electron energy loss spectroscopy on the identification of plasmons: An example of graphene	4
First-principles study of benzene and its homologues upon graphene-metal surfaces: Comparison of London dispersion corrections	4
Surface structure characterization of a (√5  ×  √5)-R26.6° reconstruction of strontium titanate (001) by X-ray photoelectron diffraction	4
Electrosorption of a repulsive binary mixture on modified electrodes	4
Core-level binding energy shifts between interior, terrace and edge atoms in MnO(001) thin films	4
Temperature-dependent XPS studies on Ga-In alloys through the melting-point	4
H2Pc and pentacene on Cu(110)-(2×1)O: A combined STM and nc-AFM study	4
Electromigration-guided composition patterns in thin alloy films: A computational study	4
Structure and electronic states of strongly interacting metal-organic interfaces: CuPc on Cu(100) and Cu(110)	4
Computational understanding of Fe-Pt synergy in promoting guaiacol hydrodeoxygenation	4

Synthesis of a planar, multicomponent catalytic surface of Na2CO3/MnO	4
Functionalized semiconducting carbon nanotube arrays for gas phase explosives detection	4
Layer-by-layer control of Ag film growth on Sn/Si(111)-(3	4
Study on the relationship between Fe3O4 fouling and NiFe2O4 oxide layer in the secondary circuit of nuclear steam generator	4
A new 2D Si3X(X=S, 0) direct band gap semiconductor with anisotropic carrier mobility	4
Etching Behaviors of Sapphire's C- Plane Cavity	4
Electronic band structures of group-IV two-dimensional materials: Spin-orbit coupling and group theoretical analysis	4
Pb/NiSi2 atomic sandwich on Si(111)	4
Benzohydroxamic acid on rutile TiO2(110)-(1×1)– a comparison of ultrahigh-vacuum evaporation with deposition from solution	4
Substrate-directed chiral selectivity of molecular self-assembled and covalent structures	4
Density functional theory study of the SiF molecule adsorption and decomposition on p(2×2) reconstructed Si(001) surface	4
Ligand effects on surface oxide at RhPd(100) alloy surfaces: A density functional theory calculation study	3
Rationally designed 2D/2D highly reduced graphene oxide modified wide band gap semiconductor photocatalysts for hydrogen production	3
Tuning electronic and optical properties of bismuth monolayers by molecular adsorption	3
Insights into NinTim clusters adsorption and diffusion on B2-NiTi phase from atomistic simulations	3
Stability and mobility of tungsten clusters on tungsten (110) surface: Ab initio and atomistic simulations	3
The mechanism of catalytic degradation of secnidazole by semiconductor titanium dioxide: A density functional theory study	3
Theoretical study of the oxygen adsorption energy for the supported Pt cluster, focused on the electronic metal-support interaction	3
First principles calculation on cohesion properties of PdCu-Mo2C interfaces	3
Comparative density functional theory study for predicting oxygen reduction activity of single-atom catalyst	3
Modeling thermodynamic stability of morphologies and surfaces of YF3	3
Understanding the influence of rare earth yttrium on surface characterizations of orthorhombic α-Mo2C(023) surface: A first-principle calculation approach	3
Comparative DFT study of the oxy(hydr)oxides of iron and aluminum – structural, electronic and surface properties.	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
H− ion fractions scattered from Ag(111) and polycrystalline Ag	3
Elastic interactions of Fe adatoms on Cu(111) at the mesoscale	3
Tuning the workfunction of ZnO through surface doping with Mn from first-principles simulations	3
Retarded room temperature Hamaker coefficients between bulk elemental metals	3
Effect of functional groups on the adsorption of graphene oxide on iron oxide surface	3
Mesoscopic self-ordering in oxygen doped Ce films adsorbed on Mo(112)	3
The engineering of Weyl nodes and Dirac-like energy dispersion for topological surface states in Hg	3
Adsorption and self-assembly of hexa-tert-butyl-hexa-peri-hexabenzocoronene on the si(111)-3	3
Sequential lithium deposition on hexagonal boron nitride monolayer on Ir(111): Identifying intercalation and adsorption	3
Adsorption of heavy-element monolayers of Tl, Pb, and Bi at silicene: A DFT study	3
Hydrogen trapping at surface and subsurface vacancies of low-index surfaces of Pd	3
Self-assembly of porphyrin molecules on a Cu(111) electrode: Influence of different anions and electrode potential	3
Steric hindrance and exchange in the coadsorption of octanethiol and decyl thiocyanate on Au(111)	3
Impact of the charge transfer process on the Fe2+/Fe3+distribution at Fe3O4 magnetic surface induced by deposited Pd clusters	3
Subsurface nitrogen bonding and thermal stability of low-energy nitrogen implanted H-Diamond (100) surfaces studied by XPS and HREELS	3
When do hydrocarbons dewet metal surfaces? The case of coronene on Cu(111)	3
TiO2 anatase and rutile grains and the effect of particle printing on porphyrin adsorption	3
Nonlocal friction forces in the particle-plate and plate-plate configurations: Nonretarded approximation	3
The influence of SiC(111) surface with different layers on CH4 adsorption	3
2p excitation in target atoms in the interaction of slow ions with Al surfaces	3
Sheet doping for improved sensitivity of HCl on MoTe2	3
Rotational epitaxy of h-BN on Cu (110)	3
Adsorption of benzene on defective Pt surfaces: A DFT study	3
CO Dissociation on model Co/SiO2 catalysts – effect of adsorbed hydrogen	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
Enhanced OER activity of FePc molecule by substrate effects: A first principles study	3
Density functional theory-based investigation of hydrogen adsorption on zinc oxide (10	3
Adsorption of sulfur on Si(111)	3
DFT study on TiO2 facet-dependent As(III) oxidation process: Importance of As(IV) species	3
Copper-phthalocyanine (CuPc) and O, Li and Mn adatoms on graphene substrate: First-principles study of stability, magnetism and electronic properties	3
The importance of frontier orbital symmetry in the adsorption of diiodobenzene on MoS2(0001)	3
Adsorption, self-assembly and self-metalation of tetra-cyanophenyl porphyrins on semiconducting CoO(100) films	3
Orientation of acetic acid hydrogen bonded to acetate terminated TiO2(110)	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
Regulating electronic and magnetic properties in chromium trihalide monolayer	3
Density functional theory screening of thiophene adsorbents and study of adsorption mechanism	3
Theoretical estimation of surface magnetic anisotropy on L10	3
First-principles calculations of Mn incorporation into GaAs(110)	3
Hybridization versus sublattice symmetry breaking in the band gap opening in graphene on Ni(111): A first-principles study	3
Oxygen induced faceting of Cu(911)	3
Adsorption configurations of Co-phthalocyanine on In2O3(111)	3
Reaction mechanisms of the initial steps for the oxidation of (0001¯	3
A DFT study on electrocatalytic performance of 12CaO·7Al2O3 (C12A7) with electrolytic LiI applied in DSSCs	2
Steps and catalytic reactions: CO oxidation with preadsorbed O on Rh(553)	2
Step by step rare-earth catalyzed SiOx annealing and simultaneous formation of Europium- silicide by low coverage of Eu doped Gd2O3 nanoparticles	2
Changes in electronic structure of graphene by adsorption of low melamine coverages	2
Appearance of unidirectional superstructure in silver intercalated 2H-NbSe2	2
Theoretical insights into CO oxidation activities on CeO2(111) steps	2
Nitrogen vacancies in monolayer WSi2N4 for hydrogen evolution reaction: A first-principles study	2
Hydrogen and oxygen recombination reaction on Pt–Ni and Pt–Co based alloys using density functional theory	2
Self-metalation of monophosphonic acid tetraphenylporphyrin on TiO2(110)-(1×1)	2
Hexagonal iron nitride monolayer on Cu(001): Zigzag-line-in-trough alignment	2
Atomic structure and electron distribution of Co atoms adsorbed on Si(111) surface by NC-AFM/KPFM at 78 K	2
First-principles investigation of defective graphene anchored with small silicon clusters as a potential anode material for lithium-ion batteries	2
Engineering electronic thermal conductivity of hydrogenated bilayer boronitrene via impurity infection: Tight-binding theory	2
Interaction of bimetallic Zn/Au(111) surfaces with O2 or NO2 and formation of ZnOx/Au(111)	2
Computational study of the adsorption of bimetallic clusters on alumina substrate	2
Hydrogen ion scattering from alkali/graphene surface: Alkali core states effects	2
Structural investigation of flat overlayer and surface alloy of Sn on Mo(110)	2
Density functional theory investigation of As4 adsorption on Ti, V, Cr, Mn-doped graphene	2
Theoretical study of methanol activation catalyzed by B11N11 and B14N14 nano-cages	2
The array of In-Bi heterodimers on the Si(100) surface	2
Annealing-induced void formation in SiO2 layers on Si substrates: Influence of surface orientation and hydrocarbon exposure	2
Cu-phthalocyanine long-range ordered bulk growth due to the weak interaction with highly oriented pyrolytic graphite substrate	2
Role of facet in the competitive pathway of ethylene epoxidation	2
Distortion of SiC lattice induced by carbon-coating on (100) and (111) surfaces - ab-initio and molecular dynamics study	2
Mechanistic study of CO2 hydrogenation to C1 products on molybdenum step site	2
Reflections on the effect of an external flux in surface physics	2
Ordering of copper phthalocyanine films on functionalized Si(111)	2
Atomic structures of V–Ti–O intermixed oxide monolayer on rutile TiO2(011) substrate predicted by extensive structural search	2
Strong localization in weakly disordered epitaxial graphene	2