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	256
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	41
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	27
Characterization of oxide-supported Cu by infrared measurements on adsorbed CO	22
Unveiling the adsorption properties of 3d, 4d, and 5d metal adatoms on the MoS2 monolayer: A DFT-D3 investigation	21
Spectroscopic analysis with tender X-rays: SpAnTeX, a new AP-HAXPES end-station at BESSY II	21
Interplay between transition-metal dopants and sulfur vacancies in MoS2 electrocatalyst	21
Non-retarded room temperature Hamaker constants between elemental metals	20
Electronic work function, surface energy and electronic properties of binary Mg-Y and Mg- Al alloys: A DFT study	20
The type-II PtSe2/WS2 van der Waals heterostructure: A high efficiency water-splitting photocatalyst	19
The role of oxygen vacancies on SnO2 surface in reducing cross-sensitivity between ambient humidity and CO: A first principles investigation	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
Prediction of temperature range for the onset of fuzz formation in helium-plasma-implanted tungsten	18
Surface functionalization of the honeycomb structure of zinc antimonide (ZnSb) monolayer: A first-Principles study	17
Low-index surface energies, cleavage energies, and surface relaxations for crystalline NiAl from first-principles calculations	17
Adsorption behaviour of CF4 and COF2 gas on the GaN monolayer doped with Pt catalytic: A first-principles study	16
A density functional theory study of molecular H2S adsorption on (4,0) SWCNT doped with Ge, Ga and B	16
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
Adsorption behaviour of NO, NO2, CO and CS2 molecules on the surface of carbon-doped gallium nitride nanosheet: A DFT study	14
A first principles analysis of oxidation in titanium alloys with aluminum and vanadium	13
Growth and Raman spectroscopy of ultrathin ZnO(0001) films on Ag(001)	13
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
Multifold enhancement in water dissociation with Ag/Ni bimetallic alloy surfaces	12
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
Nitrogen terminated diamond (111) by RF(N2) plasma – chemical states, thermal stability and structural properties	12
Formaldehyde oxidation on Co-doped reduced CeO2(111): First-principles calculations	12
DRIFTS investigation of toluene oxidation on CeO2 nanoparticles	12
The study of water wettability on solid surfaces by molecular dynamics simulation	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
Effect of functional groups on VOCs adsorption by activated carbon: DFT study	11
On the structure sensitivity of and CO coverage effects on formic acid decomposition on Pd surfaces	11
Adsorption and dissociation of NO2	11
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
Structural and local electronic properties of clean and Li-intercalated graphene on SiC(0001)	10
Surface topography and composition of NiPd alloys under oblique and normal gas cluster ion beam irradiation	10
Coverage-dependent adsorption of small gas molecules on black phosphorene: a DFT study	10
DFT study of electronic properties of N-doped ZnO and ZnO/Cu(111) bilayer films	10
Adsorption mechanisms over ZrO2-modified Cu(1 1 1) surface for X (CH3OH, H2O and CO): A DFT+U Study	10
Surface reconstruction of CoO (111) and its effects on the formation of oxygen vacancy and OER activity	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
Vibrational Signatures of Sarin Adsorption on Anatase Surfaces	9
Adsorption and diffusion of Au, Pt, and Co adatoms on SrTiO3(001) surfaces: A density functional theory study	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
Vacancy defects in the vertical heterostructures of graphene and MoS2	9
LiOx-modification of Ni and Co3O4 surfaces: An XPS, LEIS and LEED study	9
Adsorption of phenylphosphonic acid on rutile TiO2(110)	9
General hydrogen gas sensing mechanism on SnO2 (110) surface based on DFT simulations	8
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
Analysis of the adsorption characteristics of gasification pollutants (HCl, COS, H2S, NH3 and HCN) on Ti-anchored graphene substrates	8
The sputtering of radiolytic O2 in ion irradiated H2O-ice	8
Designing and optimizing β1-borophene organic gas sensor: A theoretical study	8
Tuning the Fermi surface of In/Si(111)-(7×	8
A molecular level insight into adsorption of β-lactam antibiotics on vermiculite surface	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
Behaviour of ionic liquid adsorbed on the surface of nano silica particles and in confined system of silica matrices	8
Structure and reaction pathways of octanoic acid on copper	8
LAMMPS molecular dynamics simulation of methane decomposition on nickel thin films at high temperatures	8
Inverse photoemission of the light actinide metals and dioxides	8
FeS monolayer as a potential anchoring material for lithium-sulfur batteries: A theoretical study	8
Structural properties, thicknesses, and qualities of plutonium oxide thin films prepared by polymer assisted deposition	8
Mechanisms of Degradation of Toxic Nerve Agents: Quantum-chemical Insight into Interactions of Sarin and Soman with Molybdenum Dioxide	8
A simulated-TPD study of H2 desorption on metal surfaces	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
Emergence of triangular features on ion irradiated silicon (100) surface	7
Insights into adsorptive interactions between antibiotic molecules and rutile-TiO2 (110) surface	7
First-principles study on sodium storage properties of beryllium and boron dual-doped graphyne	7
Epitaxial growth of highly-aligned MoS2 on c-plane sapphire	7
Adsorption of organophosphate nerve agent VX on the (101) surface of anatase titanium dioxide	7
Simulation of metal-supported metal-Nanoislands: A comparison of DFT methods	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
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
New LaMnO3 surface energy results obtained from density-functional theory	7
Transformation of the InP(001) surface upon annealing in an arsenic flux	7
The structure of Mn3O4 (110) thin films	6
Effects of transition metal doping on surface properties and resistance to Cl− adsorption of α-Al2O3	6
Stable π-radical 2,2-diphenyl-1-picrylhydrazyl (DPPH) adsorbed at the elbows of22	6
CO and H2 adsorption on Au-Ni bimetallic surfaces: a combined experimental and DFT theoretical study	6
Tuning of the plasmon resonance location in Au nanostructures coated with a ultrathin film of Al2O3 – Optical measurements and FDTD simulations	6
Ethylene oxidation on unpromoted silver catalysts: Reaction pathway and selectivity analysis using DFT calculations	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
Self-organization of CoPc-F16CuPc mixture with non-equal composition on Ag(100): From sub-monolayer to monolayer coverage	6
Reactivity of bimetallic nanostructured electrocatalysts for the hydrogen adsorption. An atomistic view	6
Fe-Phthalocyanine on Cu(111) and Ag(111): A DFT+vdWs investigation	6
Methane adsorption on the surface of metal (Fe, Ni, Pd) decorated SWCNT: A density functional theory (DFT) study	6
Study of Adsorption of H2, CO and NO Gas Molecules on Molybdenum	6
Epitaxial fabrication of topological Bi-Sb alloy films by surface alloying of Sb nanofilms	6
A comparative analysis of different van der Waals treatments for molecular adsorption on the basal plane of 2H-MoS2	6
Surface oxidation mechanism of CoCrFeNi high entropy alloy	6
Temperature dependence of CO oxidation on Rh(111) by adsorbed oxygen	6
A DFT study on the adsorption properties of Ti3C2O2 MXene towards SF6 decomposition gases	5
Electronic and transport properties of Pb-dense reconstructions on Si(100)	5
Dopant-sheet interaction and its role in the enhanced chemical activity of doped MoTe2	5
First-principles investigation of aluminum intercalation in bilayer blue phosphorene for Al-ion battery	5
Adsorption of binary mixtures on two-dimensional triangular lattices	5
Atomic adsorption of Sn on mechanically cleaved WS2 surface at room temperature	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
Adsorption and dissociation of 2-mercaptobenzothiazole on Cu (1 1 1): A DFT study	5
Boron nanostructure formation on Mo(112) surface	5
A DFT+U study on the adsorption of CO, H2S, PH	5
Nanographene growth from benzene on Pt(111)	5
Theoretical investigation of the surface orientation impact on the hydrogen vacancy formation of MgH2	5
Functionalization strategies to facilitate multi-depth, multi-molecule modifications of nanostructured oxides for triggered release applications	5
Saturation of Magnesium Dichloride Crystallites by Titanium Tetrachloride	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
Mechanical stability, electronic, and optical properties of bulk and (001)-surfaces of Sr2RuO4-xFx quaternary alloy.	5
Rationally designed 2D/2D highly reduced graphene oxide modified wide band gap semiconductor photocatalysts for hydrogen production	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
Carbon influence on hydrogen absorption and adsorption on Fe-C alloy surfaces	5
Observation of band bending in WTe2 after surface oxidation	5
Etching Behaviors of Sapphire's C- Plane Cavity	5
Growth, characterization, and stability testing of epitaxial MgO (100) on GaAs (100)	5
The influence of oxygen on the neutralization of slow helium ions scattered from transition metals and aluminum surfaces	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
Functionalized semiconducting carbon nanotube arrays for gas phase explosives detection	5
Adsorption and activation of CO2 on Pt/CeOx/TiO2(110): Role of the Pt-CeOx interface	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
Surface transformation thermodynamics of alkaline earth carbonates using first-principles calculations	5
Surface structure characterization of a (√5  ×  √5)-R26.6° reconstruction of strontium titanate (001) by X-ray photoelectron diffraction	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
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
Adsorption of ethane, ethene, and ethyne on reconstructed Fe3O4(001)	4
Computational understanding of Fe-Pt synergy in promoting guaiacol hydrodeoxygenation	4
Synthesis of a planar, multicomponent catalytic surface of Na2CO3/MnO	4
Effect of functional groups on the adsorption of graphene oxide on iron oxide surface	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
Electrosorption of a repulsive binary mixture on modified electrodes	4
Sheet doping for improved sensitivity of HCl on MoTe2	4
H2Pc and pentacene on Cu(110)-(2×1)O: A combined STM and nc-AFM study	4

Structure and electronic states of strongly interacting metal-organic interfaces: CuPc on Cu(100) and Cu(110)	4
Substrate-directed chiral selectivity of molecular self-assembled and covalent structures	4
Hybridization versus sublattice symmetry breaking in the band gap opening in graphene on Ni(111): A first-principles study	4
Density functional theory study of the SiF molecule adsorption and decomposition on p(2×2) reconstructed Si(001) surface	4
Geometric effect of high-resolution electron energy loss spectroscopy on the identification of plasmons: An example of graphene	4
On the adsorption of different tetranaphthylporphyrins on Cu(111) and Ag(111)	4
A new 2D Si3X(X=S, 0) direct band gap semiconductor with anisotropic carrier mobility	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
Electromigration-guided composition patterns in thin alloy films: A computational study	4
A combined experimental and theoretical study of 1,4-bis(phenylethynyl)-2,5-bis(ethoxy)benzene adsorption on Au(111)	4
Comparative density functional theory study for predicting oxygen reduction activity of single-atom catalyst	4
A subtle balance between interchain interactions and surface reconstruction at the origin of the alkylthiol/Au(111) self-assembled monolayer geometry	4
Predicting adsorption energies and the physical properties of H, N, and O adsorbed on transition metal surfaces: A machine learning study	4
First-principles study of benzene and its homologues upon graphene-metal surfaces: Comparison of London dispersion corrections	4