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Ethylene oxidation on unpromoted silver catalysts: Reaction pathway and selectivity analysis using DFT calculations Surf. Sci. (IF 1.466) Pub Date : 2021-02-22 Siyuan Wu; Bruce J. Tatarchuk; Andrew J. Adamczyk
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Study of the displacement transition in SF6 + Kr binary films on graphite using infrared spectroscopy and ellipsometry Surf. Sci. (IF 1.466) Pub Date : 2021-02-10 G.B. Hess
The hysteretic displacement of an SF6 monolayer on graphite by Kr was studied using infrared reflection absorption spectroscopy supplemented by ellipsometry. The SF6 molecule has a strong IR-active vibrational mode (ν3) at 948.0 cm−1. The coverage and local density of the SF6 monolayer are inferred from the ν3 absorption peak area and the blue shift of the ν3 mode, respectively, the latter due to dynamic
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Understanding the influence of rare earth yttrium on surface characterizations of orthorhombic α-Mo2C(023) surface: A first-principle calculation approach Surf. Sci. (IF 1.466) Pub Date : 2021-02-11 Jianbing Yang; Xingzhi Pang; Mingjun Pang; Yanjun Zhao; Wenchao Yang; Yongzhong Zhan
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Electronic and transport properties of Pb-dense reconstructions on Si(100) Surf. Sci. (IF 1.466) Pub Date : 2021-02-10 A.V. Matetskiy; N.V. Denisov; L.V. Bondarenko; A.Y. Tupchaya; D.V. Gruznev; A.N. Mihalyuk; A.V. Zotov; A.A. Saranin
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Comparative DFT study of the oxy(hydr)oxides of iron and aluminum – structural, electronic and surface properties. Surf. Sci. (IF 1.466) Pub Date : 2021-02-04 Walber Gonçalves Guimarães; Guilherme Ferreira de Lima; Hélio Anderson Duarte
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The role of oxygen vacancies on SnO2 surface in reducing cross-sensitivity between ambient humidity and CO: A first principles investigation Surf. Sci. (IF 1.466) Pub Date : 2021-01-29 Mohammadali Eslamian; Alireza Salehi; Ebrahim Nadimi
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Strong localization in weakly disordered epitaxial graphene Surf. Sci. (IF 1.466) Pub Date : 2021-01-27 Diana Slawig; Markus Gruschwitz; Christoph Tegenkamp
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CO adsorption on MnO(100): Experimental benchmarks compared to DFT Surf. Sci. (IF 1.466) Pub Date : 2021-01-27 Han Chen; David F. Cox
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FeS monolayer as a potential anchoring material for lithium-sulfur batteries: A theoretical study Surf. Sci. (IF 1.466) Pub Date : 2021-01-29 Fangchu Chen; Caihong Gao; Hui Li; Jianhua Hou; Dayong Jiang
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Vacancy defects in the vertical heterostructures of graphene and MoS2 Surf. Sci. (IF 1.466) Pub Date : 2021-01-27 Wei Li; Yizhou You; Jin-Ho Choi
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Highly sensitive detection of H2O adsorbed on Si(111)7 × 7 and Si(100)2 × 1 surfaces by means of slow highly charged Xe ions Surf. Sci. (IF 1.466) Pub Date : 2020-12-24 Satoshi Takahashi; Masahide Tona; Nobuyuki Nakamura; Chikashi Yamada; Makoto Sakurai; Shunsuke Ohtani
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Synthesis of a planar, multicomponent catalytic surface of Na2CO3/MnO Surf. Sci. (IF 1.466) Pub Date : 2021-01-24 Xu Feng; David F. Cox
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Atomistic investigations of melting characterization in metallic nanostructures Surf. Sci. (IF 1.466) Pub Date : 2021-01-14 Niyati Shah; K.A. Nekrasov; Sanjeev K. Gupta; P.N. Gajjar; A.S. Boyarchenkov
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Stability and mobility of tungsten clusters on tungsten (110) surface: Ab initio and atomistic simulations Surf. Sci. (IF 1.466) Pub Date : 2021-01-22 L. Yang; D. Perez; B.D. Wirth
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Etching Behaviors of Sapphire's C- Plane Cavity Surf. Sci. (IF 1.466) Pub Date : 2021-01-21 Lunyong Zhang; Zhiyong Yuan; Hongxian Shen; Sida Jiang; Fuyang Cao; Zhiliang Ning; Dawei Xing; Hongbo Zuo; Yongjiang Huang; Jiecai Han; Jianfei Sun
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Surface functionalization of the honeycomb structure of zinc antimonide (ZnSb) monolayer: A first-Principles study Surf. Sci. (IF 1.466) Pub Date : 2020-12-31 A. Bafekry; M. Shahrokhi; M. Yagmurcukardes; D. Gogova; M. Ghergherehchi; B. Akgenc; S.A.H. Feghhi
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Formation of SO4H2 on the Pt{110}(1×2) surface. A DFT study Surf. Sci. (IF 1.466) Pub Date : 2021-01-19 Víctor A. Ranea
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The sputtering of radiolytic O2 in ion irradiated H2O-ice Surf. Sci. (IF 1.466) Pub Date : 2021-01-04 Patrick D. Tribbett; Mark J. Loeffler
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Oxidation state of zirconium and tungsten on a Schottky electron source at high temperature Surf. Sci. (IF 1.466) Pub Date : 2021-01-14 Soichiro Matsunaga; Souichi Katagiri; Takeshi Kikawa
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Coverage dependent CO2 activation on Ti2C(111) surface: Effect of intrinsic subsurface Carbon vacancies† Surf. Sci. (IF 1.466) Pub Date : 2021-01-03 Nishamol Kuriakose; Aswathi Mohan T; Prasenjit Ghosh
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Adsorption of polycyclic aromatic hydrocarbons on FeOOH polymorphs: A theoretical study Surf. Sci. (IF 1.466) Pub Date : 2021-01-03 Daniel Tunega; Ali Zaoui
In this work we studied interactions of polycyclic aromatic hydrocarbons (PAHs) with surfaces of two iron oxyhydroxide polymorphs, goethite and lepidocrocite, by means of density functional theory (DFT) method. The first focus here was to obtain adsorption energies of selected PAH molecules with the (110) goethite surface and the (010) lepidocrocite surface by performing DFT calculations with the inclusion
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Comparison of adsorption and reactions of pyrrole on Cu(100) and O/Cu(100) Surf. Sci. (IF 1.466) Pub Date : 2020-12-29 You-Jyun Chen; Zheng-Jie You; Sih-Sia Lee; Lin-Chia Chang; Han-Sheng Lin; Ying-Fan Liu; Ying-Xuan Liu; Jong-Liang Lin
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Energy transfers in a weakly coupled gas-surface system: The scattering of CO from MgO(001) Surf. Sci. (IF 1.466) Pub Date : 2020-12-15 Kai Töpfer; Gernot Füchsel; Jean Christophe Tremblay
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Sequential lithium deposition on hexagonal boron nitride monolayer on Ir(111): Identifying intercalation and adsorption Surf. Sci. (IF 1.466) Pub Date : 2020-12-19 Marin Petrović
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Formation of a double-layer Pb reconstruction on the B-segregated Si(111) surface Surf. Sci. (IF 1.466) Pub Date : 2020-12-16 D.V. Gruznev; L.V. Bondarenko; A.Y. Tupchaya; A.A. Yakovlev; A.V. Slyshkin; A.N. Mihalyuk; A.V. Zotov; A.A. Saranin
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Universal analytical formula for the emission depth distribution function for photoelectrons with kinetic energies up to 5000 eV Surf. Sci. (IF 1.466) Pub Date : 2020-12-10 A. Jablonski
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Optical absorption in the terahertz region in HgTe/HgCd(Mn)Te double quantum well structures with a topological phase and structural inversion asymmetry Surf. Sci. (IF 1.466) Pub Date : 2020-12-15 M. Marchewka; P. Śliż
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H− ion fractions scattered from Ag(111) and polycrystalline Ag Surf. Sci. (IF 1.466) Pub Date : 2020-12-14 Bogdana Bahrim
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CO Dissociation on model Co/SiO2 catalysts – effect of adsorbed hydrogen Surf. Sci. (IF 1.466) Pub Date : 2020-12-13 Michael E. Floto; Ryan A. Ciufo; Sungmin Han; C. Buddie Mullins
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Is the surface fluid during premelting? A study of the surface shear resistance of solid Gallium Surf. Sci. (IF 1.466) Pub Date : 2020-12-10 Almog Danzig; Ori Scaly; Emil Polturak
Melting of 3D solids is often preceded by a premelting of their surface, a distinct process which begins at a temperature lower than TM (bulk melting temperature). Premelting is usually investigated by non-contact techniques like diffraction or elipsometry, revealing how the surface layer becomes progressively disordered with temperature. Although this disordered surface layer is called a “quasiliquid”
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Mechanism for CO2 electroreduction into C2 products at the low overpotential: Theoretical insights from an improved electrode/solution interface model Surf. Sci. (IF 1.466) Pub Date : 2020-12-10 Lihui Ou; Zixi He
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Vibrational Signatures of Sarin Adsorption on Anatase Surfaces Surf. Sci. (IF 1.466) Pub Date : 2020-11-20 Nam Q. Le; Gloria Bazargan; Igor V. Schweigert; Daniel Gunlycke
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Theoretical analysis of the adsorption of phosphoric acid and model phosphate monoesters on CeO2(111) Surf. Sci. (IF 1.466) Pub Date : 2020-12-04 Suman Bhasker-Ranganath; Chuanlin Zhao; Ye Xu
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Tuning the Fermi surface of In/Si(111)-(7×3) by CuPc adsorption Surf. Sci. (IF 1.466) Pub Date : 2020-12-07 Ryunosuke Sagehashi; Takahiro Kobayashi; Takashi Uchihashi; Kazuyuki Sakamoto
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Self-organization of CoPc-F16CuPc mixture with non-equal composition on Ag(100): From sub-monolayer to monolayer coverage Surf. Sci. (IF 1.466) Pub Date : 2020-11-29 Agata Sabik; Artur Trembułowicz; Grażyna Antczak
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Monolayer phase transitions due to ultraviolet irradiation of sequentially-adsorbed 9,10-anthracene dicarboxylic acid and octanethiol on Au(111) Surf. Sci. (IF 1.466) Pub Date : 2020-11-10 Cynthia R. Gerber; Brian G. Willis; Rebecca C. Quardokus
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Mesoscopic self-ordering in oxygen doped Ce films adsorbed on Mo(112) Surf. Sci. (IF 1.466) Pub Date : 2020-11-23 T.V. Afanasieva; A.G. Fedorus; A.M. Goriachko; A.G. Naumovets; I.M. Neporozhnii; D.V. Rumiantsev
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Low-Index Stoichiometric Surfaces of CuBiW2O8 Surf. Sci. (IF 1.466) Pub Date : 2020-11-17 Edan Bainglass; Muhammad N. Huda
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Evidence for the Eu 4f Character of Conduction-Band Edge at the Eu2O3 Surface Studied by Scanning Tunneling Spectroscopy Surf. Sci. (IF 1.466) Pub Date : 2020-11-21 J.-P. Lehtiö; T. Hadamek; M. Kuzmin; P. Laukkanen; A.A. Demkov
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Interplay between transition-metal dopants and sulfur vacancies in MoS2 electrocatalyst Surf. Sci. (IF 1.466) Pub Date : 2020-11-07 Youngho Kang
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Theoretical study of the oxygen adsorption energy for the supported Pt cluster, focused on the electronic metal-support interaction Surf. Sci. (IF 1.466) Pub Date : 2020-11-06 Kazuya Miura; Fumikazu Kimata; Ryo Watanabe; Choji Fukuhara
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Synchrotron X-ray standing wave Characterization of atomic arrangement at interface between transferred graphene and α-Al2O3(0001) Surf. Sci. (IF 1.466) Pub Date : 2020-10-29 Shiro Entani; Mitsunori Honda; Hiroshi Naramoto; Songtian Li; Seiji Sakai
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On the signatures of oxygen vacancies in O1s core level shifts Surf. Sci. (IF 1.466) Pub Date : 2020-11-13 Alvaro Posada-Borbón; Noemi Bosio; Henrik Grönbeck
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Theoretical study of methanol activation catalyzed by B11N11 and B14N14 nano-cages Surf. Sci. (IF 1.466) Pub Date : 2020-11-01 Davood Farmanzadeh; Fatemeh Mamusi
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Growth and Raman spectroscopy of ultrathin ZnO(0001) films on Ag(001) Surf. Sci. (IF 1.466) Pub Date : 2020-10-24 Ludiane Lima; Lucas de S. Caldas; Astrid Alí; Jade Barreto; Roberto Freitas; Aline Mazzarella; Guilherme Felix; Victor Carozo; Fernando Stavale
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The growth mechanism of graphene based on self-assembly of 1,3,5-Benzenetribenzoic acid on Ru(0001) Surf. Sci. (IF 1.466) Pub Date : 2020-10-22 Yuxi Zhang; Y.L. Cai
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Effective quantum-well width of confined electrons in ultrathin Ag(111) films on Si(111)7 × 7 substrates Surf. Sci. (IF 1.466) Pub Date : 2020-10-11 Kishu Sugawara; Insung Seo; Shiro Yamazaki; Kan Nakatsuji; Yoshihiro Gohda; Hiroyuki Hirayama
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Step by step rare-earth catalyzed SiOx annealing and simultaneous formation of Europium- silicide by low coverage of Eu doped Gd2O3 nanoparticles Surf. Sci. (IF 1.466) Pub Date : 2020-10-08 Linnéa Selegård; Andreas Skallberg; Alexei Zakharov; Natalia Abrikossova; Kajsa Uvdal
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Manifestation of Onsager’s off-diagonal fluxes in diffusion of coadsorbed particles Surf. Sci. (IF 1.466) Pub Date : 2020-10-06 Vladimir P. Zhdanov
According to Onsager’s phenomenological theory, the diffusion fluxes of coadsorbed particles are expressed via the gradients of their chemical potentials and can contain the off-diagonal terms. In the conventional two-dimensional lattice-gas models with jumps of monomers to nearest-neighbour vacant sites, such terms are absent at the mean-field (MF) level or in the framework including the statistical
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A new 2D Si3X(X=S, 0) direct band gap semiconductor with anisotropic carrier mobility Surf. Sci. (IF 1.466) Pub Date : 2020-10-21 Abdul Jalil; Syed Zafar Ilyas; Sarfraz Ahmed; Ather Hassan; Delong Li; Kevin Musselman; Qasim Khan
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Isocyanic acid (HNCO) dissociation on Rh(001)surface : A DFT study with and without dispersion correction Surf. Sci. (IF 1.466) Pub Date : 2020-10-16 C.L. Malonga Matanou; B.R. Malonda-Boungou; M. N’dollo; P.S. Moussounda; A.T. Raji; B. M’Passi-Mabiala
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Ethanol dimerization to Ethyl acetate and hydrogen on the multifaceted copper catalysts Surf. Sci. (IF 1.466) Pub Date : 2020-10-09 Ruitao Wu; Kang Sun; Yifei Chen; Minhua Zhang; Lichang Wang
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Nitrogen terminated diamond (111) by RF(N2) plasma – chemical states, thermal stability and structural properties Surf. Sci. (IF 1.466) Pub Date : 2020-10-06 Mohammed Attrash; Mohan Kumar Kuntumalla; Shaul Michaelson; Alon Hoffman
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Modelling the size of nitrogen c(2x2) islands on Cu(001) with elastic multisite interactions Surf. Sci. (IF 1.466) Pub Date : 2020-09-23 Wolfgang Kappus
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CrSi2 crystallites on Si(110) Surf. Sci. (IF 1.466) Pub Date : 2020-10-03 Sameera Pathiranage; Edirisuriya M.D. Siriwardane; Rasika Mohottige; Deniz Çakır; Nuri Oncel
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Stable CO/H2 ratio on MoP surfaces under working condition: A DFT based thermodynamics study Surf. Sci. (IF 1.466) Pub Date : 2020-09-30 Xinxin Tian; Jie Min; Tao Wang
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First-principles investigation of phosphate ester and carboxylic acid on BaTiO3 surfaces with stoichiometric terminations Surf. Sci. (IF 1.466) Pub Date : 2020-09-20 Hee-Joon Chun; Hyung Kyu Kim; Younghwan Yoon; Seong-Chan Park
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Resonance intensity of the n = 1 image potential state of graphene on SiC via two-photon photoemission Surf. Sci. (IF 1.466) Pub Date : 2020-08-29 G. Ambrosio; S. Achilli; S. Pagliara
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Formation of triangular islands on the Ge(111)-3×3-Ag surface Surf. Sci. (IF 1.466) Pub Date : 2020-09-02 Tsutomu Kikuchi; Takashi Yokoyama
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Insights into adsorptive interactions between antibiotic molecules and rutile-TiO2 (110) surface Surf. Sci. (IF 1.466) Pub Date : 2020-08-28 Nguyen Ngoc Tri; Dai Q. Ho; A.J.P. Carvalho; Minh Tho Nguyen; Nguyen Tien Trung
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