Surface Science

(The TQCC of Surface Science is 5. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2020-07-01 to 2024-07-01.)
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 applications297
Understanding of anti-corrosive behavior of some tetrazole derivatives in acidic medium: Adsorption on Cu (111) surface using quantum chemical calculations and Monte Carlo simulations41
On the signatures of oxygen vacancies in O1s core level shifts34
Carbon nanotubes doped with Ni, Pd and Pt: A density functional theory study of adsorption and sensing NO28
Electronic work function, surface energy and electronic properties of binary Mg-Y and Mg- Al alloys: A DFT study23
Spectroscopic analysis with tender X-rays: SpAnTeX, a new AP-HAXPES end-station at BESSY II23
Unveiling the adsorption properties of 3d, 4d, and 5d metal adatoms on the MoS2 monolayer: A DFT-D3 investigation22
The role of oxygen vacancies on SnO2 surface in reducing cross-sensitivity between ambient humidity and CO: A first principles investigation22
Characterization of oxide-supported Cu by infrared measurements on adsorbed CO22
Interplay between transition-metal dopants and sulfur vacancies in MoS2 electrocatalyst21
In-situ/operando X-ray absorption spectroscopic investigation of the electrode/electrolyte interface on the molecular scale21
Non-retarded room temperature Hamaker constants between elemental metals21
EXAFS as a probe of actinide oxide formation in the tender X-ray regime19
Prediction of temperature range for the onset of fuzz formation in helium-plasma-implanted tungsten19
The type-II PtSe2/WS2 van der Waals heterostructure: A high efficiency water-splitting photocatalyst19
Surface functionalization of the honeycomb structure of zinc antimonide (ZnSb) monolayer: A first-Principles study18
Adsorption behaviour of CF4 and COF2 gas on the GaN monolayer doped with Pt catalytic: A first-principles study17
A first principles analysis of oxidation in titanium alloys with aluminum and vanadium16
A density functional theory study of molecular H2S adsorption on (4,0) SWCNT doped with Ge, Ga and B16
Nitrogen terminated diamond (111) by RF(N2) plasma – chemical states, thermal stability and structural properties15
Formaldehyde oxidation on Co-doped reduced CeO2(111): First-principles calculations15
Ethanol dimerization to Ethyl acetate and hydrogen on the multifaceted copper catalysts14
Adsorption behaviour of NO, NO2, CO and CS2 molecules on the surface of carbon-doped gallium nitride nanosheet: A DFT study14
On energy accommodation coefficient of gas molecules on metal surface at high temperatures14
Vacancy defects in monolayer boron carbon nitride for enhanced adsorption of paraben compounds from aqueous stream: A quantum chemical study13
DFT+U study of the electronic structure changes of WO3 monoclinic and hexagonal surfaces upon Cu, Ag, and Au adsorption. Applications for CO adsorption13
The self-assembly of a low symmetric aromatic carboxylic acid with meta-carboxyl groups regulated by pyridine derivatives13
Growth and Raman spectroscopy of ultrathin ZnO(0001) films on Ag(001)13
DRIFTS investigation of toluene oxidation on CeO2 nanoparticles13
LiOx-modification of Ni and Co3O4 surfaces: An XPS, LEIS and LEED study12
Adsorption and dissociation mechanism of toluene on Pd (111) and PdO (101) surface: First principle calculation12
Effect of functional groups on VOCs adsorption by activated carbon: DFT study12
Adsorption mechanisms over ZrO2-modified Cu(1 1 1) surface for X (CH3OH, H2O and CO): A DFT+U Study12
Multifold enhancement in water dissociation with Ag/Ni bimetallic alloy surfaces12
The study of water wettability on solid surfaces by molecular dynamics simulation12
Monte Carlo simulations of the self-assembly of hierarchically organized metal-organic networks on solid surfaces12
Vacancy defects in the vertical heterostructures of graphene and MoS211
Structural and local electronic properties of clean and Li-intercalated graphene on SiC(0001)11
On the structure sensitivity of and CO coverage effects on formic acid decomposition on Pd surfaces11
Adsorption and dissociation of NO211
Surface reconstruction of CoO (111) and its effects on the formation of oxygen vacancy and OER activity10
DFT study of electronic properties of N-doped ZnO and ZnO/Cu(111) bilayer films10
LAMMPS molecular dynamics simulation of methane decomposition on nickel thin films at high temperatures10
Behaviour of ionic liquid adsorbed on the surface of nano silica particles and in confined system of silica matrices10
DFT Study of adsorption and diffusion of H2O10
Surface topography and composition of NiPd alloys under oblique and normal gas cluster ion beam irradiation10
Coverage-dependent adsorption of small gas molecules on black phosphorene: a DFT study10
Mechanisms of Degradation of Toxic Nerve Agents: Quantum-chemical Insight into Interactions of Sarin and Soman with Molybdenum Dioxide10
Adsorption of phenylphosphonic acid on rutile TiO2(110)10
Pd, Ag and Rh doped (8,0) single-walled carbon nanotubes (SWCNTs): A DFT study on furan adsorption and detection10
Li+ doped anodic TiO2 nanotubes for enhanced efficiency of Dye-sensitized solar cells9
The sputtering of radiolytic O2 in ion irradiated H2O-ice9
Inverse photoemission of the light actinide metals and dioxides9
Surface structure of 1,4-benzenedithiol on Au(111)9
Radiation damage of liquid electrolyte during focused X-ray beam photoelectron spectroscopy9
Adsorption and diffusion of Au, Pt, and Co adatoms on SrTiO3(001) surfaces: A density functional theory study9
General hydrogen gas sensing mechanism on SnO2 (110) surface based on DFT simulations9
Vibrational Signatures of Sarin Adsorption on Anatase Surfaces9
Mechanism for CO2 electroreduction into C2 products at the low overpotential: Theoretical insights from an improved electrode/solution interface model9
A simulated-TPD study of H2 desorption on metal surfaces9
Analysis of the adsorption characteristics of gasification pollutants (HCl, COS, H2S, NH3 and HCN) on Ti-anchored graphene substrates8
Designing and optimizing β1-borophene organic gas sensor: A theoretical study8
CO adsorption on MnO(100): Experimental benchmarks compared to DFT8
Adsorption of polycyclic aromatic hydrocarbons on FeOOH polymorphs: A theoretical study8
FeS monolayer as a potential anchoring material for lithium-sulfur batteries: A theoretical study8
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 study8
Theoretical investigation of the surface orientation impact on the hydrogen vacancy formation of MgH28
Surface oxidation mechanism of CoCrFeNi high entropy alloy8
Defects investigation of bipolar exfoliated phosphorene nanosheets8
Adsorption and degradation mechanism of 2,4,6-trinitrotoluene on TiO2 (110) surface8
Insights into adsorptive interactions between antibiotic molecules and rutile-TiO2 (110) surface8
Structure and reaction pathways of octanoic acid on copper8
Tuning the Fermi surface of In/Si(111)-(7×8
Comparing the performance of density functionals in describing the adsorption of atoms and small molecules on Ni(111)8
Structural properties, thicknesses, and qualities of plutonium oxide thin films prepared by polymer assisted deposition8
Adsorption energies of porphyrins on MgO(100): An experimental benchmark for dispersion-corrected density-functional theory7
Simulation of metal-supported metal-Nanoislands: A comparison of DFT methods7
Formation of ordered B structure on W(100)7
First-principles study on sodium storage properties of beryllium and boron dual-doped graphyne7
Adsorption of organophosphate nerve agent VX on the (101) surface of anatase titanium dioxide7
CO and H2 adsorption on Au-Ni bimetallic surfaces: a combined experimental and DFT theoretical study7
Epitaxial growth of highly-aligned MoS2 on c-plane sapphire7
The influence of oxygen on the neutralization of slow helium ions scattered from transition metals and aluminum surfaces7
Synchrotron X-ray standing wave Characterization of atomic arrangement at interface between transferred graphene and α-Al2O3(0001)7
Emergence of triangular features on ion irradiated silicon (100) surface7
Effects of transition metal doping on surface properties and resistance to Cl− adsorption of α-Al2O37
A DFT study on the adsorption properties of Ti3C2O2 MXene towards SF6 decomposition gases7
The structure of Mn3O4 (110) thin films7
Fe-Phthalocyanine on Cu(111) and Ag(111): A DFT+vdWs investigation7
Transformation of the InP(001) surface upon annealing in an arsenic flux7
Methane adsorption on the surface of metal (Fe, Ni, Pd) decorated SWCNT: A density functional theory (DFT) study6
Adsorption and dissociation of 2-mercaptobenzothiazole on Cu (1 1 1): A DFT study6
Epitaxial fabrication of topological Bi-Sb alloy films by surface alloying of Sb nanofilms6
A comparative analysis of different van der Waals treatments for molecular adsorption on the basal plane of 2H-MoS26
Temperature-dependent XPS studies on Ga-In alloys through the melting-point6
Tuning of the plasmon resonance location in Au nanostructures coated with a ultrathin film of Al2O3 – Optical measurements and FDTD simulations6
A DFT study on the role of oxygen vacancy on m-ZrO2 (1¯6
Mechanical stability, electronic, and optical properties of bulk and (001)-surfaces of Sr2RuO4-xFx quaternary alloy.6
Tight-binding Ising modeling of the interplay between bulk ordering and surface segregation in Pt-Ag nanoalloys6
Catalytic properties of cyclo-carbon clusters: An investigation on o26
A DFT+U study on the adsorption of CO, H2S, PH6
Reactivity of bimetallic nanostructured electrocatalysts for the hydrogen adsorption. An atomistic view6
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 correction6
Study of Adsorption of H2, CO and NO Gas Molecules on Molybdenum 6
Stable π-radical 2,2-diphenyl-1-picrylhydrazyl (DPPH) adsorbed at the elbows of226
Self-organization of CoPc-F16CuPc mixture with non-equal composition on Ag(100): From sub-monolayer to monolayer coverage6
Ethylene oxidation on unpromoted silver catalysts: Reaction pathway and selectivity analysis using DFT calculations6
Adsorption of binary mixtures on two-dimensional triangular lattices5
Structure and electronic states of strongly interacting metal-organic interfaces: CuPc on Cu(100) and Cu(110)5
Self-metalation of a free-base porphyrin on a metal oxide surface mediated by extended defects: Insight from ab initio molecular dynamics simulations5
Functionalized semiconducting carbon nanotube arrays for gas phase explosives detection5
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 study5
Atomic scattering of H and N on W(100): Effect of lattice vibration and electronic excitations on the dynamics5
Carbon influence on hydrogen absorption and adsorption on Fe-C alloy surfaces5
Electronic and transport properties of Pb-dense reconstructions on Si(100)5
Observation of band bending in WTe2 after surface oxidation5
First-principles investigation of aluminum intercalation in bilayer blue phosphorene for Al-ion battery5
Boron segregation and effect on hydrogen energetics near tungsten surfaces: A first-principles study5
First-principles investigation of phosphate ester and carboxylic acid on BaTiO3 surfaces with stoichiometric terminations5
Predicting adsorption energies and the physical properties of H, N, and O adsorbed on transition metal surfaces: A machine learning study5
Structural variations of two-dimensional networks of 2,4,6-tris(4-bromophenyl)-1,3,5-triazine on Au(111) surface from solutions5
Surface structure characterization of a (√5  ×  √5)-R26.6° reconstruction of strontium titanate (001) by X-ray photoelectron diffraction5
Optical absorption in the terahertz region in HgTe/HgCd(Mn)Te double quantum well structures with a topological phase and structural inversion asymmetry5
Etching Behaviors of Sapphire's C- Plane Cavity5
Surface transformation thermodynamics of alkaline earth carbonates using first-principles calculations5
Synthesis and characterization of iron oxide/MIL-101 composite via microwave solvothermal treatment5
DFT study on TiO2 facet-dependent As(III) oxidation process: Importance of As(IV) species5
Growth, characterization, and stability testing of epitaxial MgO (100) on GaAs (100)5
Computational understanding of Fe-Pt synergy in promoting guaiacol hydrodeoxygenation5
Atomic adsorption of Sn on mechanically cleaved WS2 surface at room temperature5
Rationally designed 2D/2D highly reduced graphene oxide modified wide band gap semiconductor photocatalysts for hydrogen production5
Adsorption and activation of CO2 on Pt/CeOx/TiO2(110): Role of the Pt-CeOx interface5
Friction characteristics in graphene/MoS2 heterojunction5
Boron nanostructure formation on Mo(112) surface5
Nanographene growth from benzene on Pt(111)5
Functionalization strategies to facilitate multi-depth, multi-molecule modifications of nanostructured oxides for triggered release applications5
Saturation of Magnesium Dichloride Crystallites by Titanium Tetrachloride5
Dopant-sheet interaction and its role in the enhanced chemical activity of doped MoTe25