Effect of Impurities on the Oxygen Adsorption Properties on the NiTi(110) Surface

Bakulin A. V.; Kulkova S. E.

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Effect of Impurities on the Oxygen Adsorption Properties on the NiTi(110) Surface

机译：杂质对Niti（110）表面氧吸附性能的影响

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The effect of 3d-5d elements on the oxygen adsorption energy on the NiTi(110) surface has been studied by the projector augmented-waves method within density functional theory. It is shown that almost all elements, except for a few elements of the end of d periods, lead to an increase in the adsorption energy if they substitute for nickel. On the contrary, the substitutional impurities in the titanium sublattice lower this energy. Based on the analysis of the electronic characteristics of the surface with impurities, it has been found that an increase/decrease in the oxygen adsorption energy on NiTi(110) correlates with a change in the ionic contribution to the mechanism of oxygen bonding with the surface.

机译：在密度泛函理论中，已经研究了Lapleter增强波法研究了3D-5D元件对NITI（110）表面上的氧吸附能量的影响。结果表明，除了D时段结束的几个元素之外，几乎所有元素，如果它们替代镍，则导致吸附能量增加。相反，钛算子中的取代杂质降低了这种能量。基于对杂质表面的电子特性的分析，已经发现，NITI（110）上的氧吸附能量的增加/减少与离子贡献的变化与表面的氧键合机理相关。

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《Journal of Experimental and Theoretical Physics》 |2019年第3期|共8页
作者
Bakulin A. V.; Kulkova S. E.;
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作者单位

Russian Acad Sci Siberian Branch Inst Strength Phys &

Mat Sci Tomsk 634055 Russia;

Natl Res Tomsk State Univ Tomsk 634050 Russia;

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正文语种 eng
中图分类理论物理学;
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1. Effect of Impurities on the Oxygen Adsorption Properties on the NiTi(110) Surface [J] . Bakulin A. V., Kulkova S. E. Journal of Experimental and Theoretical Physics . 2019,第3期

机译：杂质对Niti（110）表面氧吸附性能的影响
2. An Ab Initio Study of the Structural and Electronic Properties of the Low-Defect TiC(110) Surface Simulating Oxygen Adsorption after Exposure to Laser Plasma [J] . Ilyasov V. V., Pham D. K., Ilyasov A. V., Moscow University Physics Bulletin . 2017,第6期

机译：AB Initio研究了低缺陷TiC（110）表面模拟激光等离子体后氧气吸附的结构和电子性质的研究
3. Ab initio study of oxygen adsorption on the NiTi(110) surface and the surface phase diagram [J] . Li Yong-Cheng, Wang Fu-He, Shang Jia-Xiang Corrosion science . 2016,第may期

机译：从头开始研究NiTi（110）表面上的氧吸附和表面相图
4. The difference between oxygen and sulfur adsorption on the InSb (110) surface [C] . Zhang, Y., Huang, Y., Chen, X. S., International Conference on Infrared, Millimeter, and Terahertz Waves;IRMMW-THz 2012 . 2012

机译：氧气和硫在InSb（110）表面上的吸附差异
5. Probing the role of surface oxygen in catalytically relevant reactions on Mo(110) and oxygen-modified Mo(110). [D] . Queeney, Katherine. 1998

机译：探究表面氧在Mo（110）和氧修饰的Mo（110）的催化相关反应中的作用。
6. Investigation on Adsorption and Decomposition Properties of CL-20/FOX-7 Molecules on MgH2(110) Surface by First-Principles [O] . Zhang Yang, Zhao Fengqi, Xu Siyu, 2020

机译：第一性原理研究CL-20 / FOX-7分子在MgH2（110）表面的吸附和分解性能
7. Reflectometric study of surface states and oxygen adsorption on clean Si(100) and (110) surfaces [O] . Wierenga, P.E., Sparnaay, M.J., van Silfhout, Arend 1980

机译：在干净的Si（100）和（110）表面上的表面状态和氧吸附的反射测量研究
8. Adsorption and Dissociation of Carbon Monoxide on Clean and Oxygen-ModifiedMo(110) Surfaces [R] . Colaianni, M. L., Chen, J. G., Weinberg, W. H., 1992

机译：一氧化碳在清洁和氧气改性mo（110）表面上的吸附和解离

Effect of Impurities on the Oxygen Adsorption Properties on the NiTi(110) Surface

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