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
A first principles analysis of oxidation in titanium alloys with aluminum and vanadium	19
Surface functionalization of the honeycomb structure of zinc antimonide (ZnSb) monolayer: A first-Principles study	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
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
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
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
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
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
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
Methane adsorption on the surface of metal (Fe, Ni, Pd) decorated SWCNT: A density functional theory (DFT) study	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
Isocyanic acid (HNCO) dissociation on Rh(001) surface: A DFT study with and without dispersion correction	7
A DFT study on the role of oxygen vacancy on m-ZrO2 (1¯	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
Mechanical stability, electronic, and optical properties of bulk and (001)-surfaces of Sr2RuO4-xFx quaternary alloy.	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
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
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
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
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
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
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
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