Hydrogen Adsorption and Diffusion on the Anatase TiO2(101) Surface: A First-Principles Investigation

2011 ◽  
Vol 115 (14) ◽  
pp. 6809-6814 ◽  
Author(s):  
Mazharul M. Islam ◽  
Monica Calatayud ◽  
Gianfranco Pacchioni
Keyword(s):  
First Principles ◽  
Hydrogen Adsorption ◽  
Anatase Tio2 ◽  
And Diffusion

scholarly journals First-Principles Investigation of Atomic Hydrogen Adsorption and Diffusion on/into Mo-doped Nb (100) Surface

2018 ◽  
Vol 8 (12) ◽  
pp. 2466 ◽  
Author(s):  
Yang Wu ◽  
Zhongmin Wang ◽  
Dianhui Wang ◽  
Jiayao Qin ◽  
Zhenzhen Wan ◽  
...  
Keyword(s):  
First Principles ◽  
Atomic Hydrogen ◽  
Energy Barrier ◽  
Hydrogen Adsorption ◽  
Hydrogen Permeation ◽  
Diffusion Path ◽  
Interstitial Site ◽  
Octahedral Interstitial Site ◽  
Tetrahedral Interstitial Site ◽  
And Diffusion

To investigate Mo doping effects on the hydrogen permeation performance of Nb membranes, we study the most likely process of atomic hydrogen adsorption and diffusion on/into Mo-doped Nb (100) surface/subsurface (in the Nb12Mo4 case) via first-principles calculations. Our results reveal that the (100) surface is the most stable Mo-doped Nb surface with the smallest surface energy (2.75 J/m2). Hollow sites (HSs) in the Mo-doped Nb (100) surface are H-adsorption-favorable mainly due to their large adsorption energy (−4.27 eV), and the H-diffusion path should preferentially be HS→TIS (tetrahedral interstitial site) over HS→OIS (octahedral interstitial site) because of the correspondingly lower H-diffusion energy barrier. With respect to a pure Nb (100) surface, the Mo-doped Nb (100) surface has a smaller energy barrier along the HS→TIS pathway (0.31 eV).

First Principles Study of Hydrogen Adsorption and Diffusion on Transition Metal Surfaces: Application to the Ru (0001) Surface

1988 ◽  
Vol 141 ◽  
Author(s):  
James R. Chelikowsky-al ◽  
M.-Y. Chou
Keyword(s):  
First Principles ◽  
Hydrogen Diffusion ◽  
Potential Surface ◽  
Hydrogen Adsorption ◽  
Activation Barrier ◽  
Local Density ◽  
Density Approximation ◽  
Good Accord ◽  
Adsorption Energies ◽  
And Diffusion

AbstractHydrogen adsorption and diffusion on the (0001) surface of ruthenium is investigated using ab initio pseudopotentials within the local density approximation. The adsorption energies at a number of different sites and bond lengths were investigated via total energy calculations. Using these calculated values a potential surface was constructed and an estimate for the activation barrier for hydrogen diffusion was obtained. The calculated value of 4.0 kcal is in good accord with the value of ≈ 4 kcal as determined from laser-induced thermal desorption experiments.

First-principles calculation of hydrogen adsorption and diffusion on Mn-doped Mg 2 Ni (010) surfaces

2017 ◽  
Vol 425 ◽  
pp. 148-155 ◽  
Author(s):  
Ziying Zhang ◽  
Jiarui Jin ◽  
Huizhen Zhang ◽  
Xiaoxiao Qi ◽  
Yang Bian ◽  
...  
Keyword(s):  
First Principles ◽  
Hydrogen Adsorption ◽  
First Principles Calculation ◽  
And Diffusion ◽  
Mn Doped

First-principles study of the hydrogen adsorption and diffusion on ordered Ni3Fe(111) surface and in the bulk

2014 ◽  
Vol 44 ◽  
pp. 64-72 ◽  
Author(s):  
Juan Li ◽  
Yao-Ping Xie ◽  
Ye-Xin Chen ◽  
Bao-wu Wang ◽  
Shi-Jin Zhao
Keyword(s):  
First Principles ◽  
Hydrogen Adsorption ◽  
First Principles Study ◽  
And Diffusion

Hydrogen adsorption on and diffusion through MoS2 monolayer: First-principles study

2012 ◽  
Vol 37 (19) ◽  
pp. 14323-14328 ◽  
Author(s):  
Eugene Wai Keong Koh ◽  
Cheng Hsin Chiu ◽  
Yao Kun Lim ◽  
Yong-Wei Zhang ◽  
Hui Pan
Keyword(s):  
First Principles ◽  
Hydrogen Adsorption ◽  
First Principles Study ◽  
Mos2 Monolayer ◽  
And Diffusion

Ru Passivated and Ru Doped e-TaN surfaces as Combined Barrier and Liner Material for Copper Interconnects: A First Principles Study

2018 ◽  
Author(s):  
Suresh Natarajan ◽  
Cara-Lena Nies ◽  
Michael Nolan
Keyword(s):  
First Principles ◽  
Film Growth ◽  
Early Stage ◽  
Copper Interconnects ◽  
Liner Material ◽  
Critical Dimensions ◽  
Industry Standard ◽  
Cu Film ◽  
Improved Performance ◽  
And Diffusion

<div>As the critical dimensions of transistors continue to be scaled down to facilitate improved performance and device speeds, new ultrathin materials that combine diffusion barrier and seed/liner properties are needed for copper interconnects at these length scales. Ideally, to facilitate coating of high aspect ratio structures, this alternative barrier+liner material should only consist of one or as few layers as possible. We studied TaN, the current industry standard for Cu diffusion barriers, and Ru, which is a</div><div>suitable liner material for Cu electroplating, to explore how combining these two materials in a barrier+liner material influences the adsorption of Cu atoms in the early stage of Cu film growth. To this end, we carried out first-principles simulations of the adsorption and diffusion of Cu adatoms at Ru-passivated and Ru-doped e-TaN(1 1 0) surfaces. For comparison, we also studied the behaviour of Cu and Ru adatoms at the low index surfaces of e-TaN, as well as the interaction of Cu adatoms with the (0 0 1) surface of hexagonal Ru. Our results confirm the barrier and liner properties of TaN and Ru, respectively while also highlighting the weaknesses of both materials. Ru passivated TaN was found to have improved binding with Cu adatoms as compared to the bare TaN and Ru surfaces.</div><div>On the other hand, the energetic barrier for Cu diffusion at Ru passivated TaN surface was lower than at the bare TaN surface which can promote Cu agglomeration. For Ru-doped TaN however, a decrease in Cu binding energy was found in addition to favourable migration of the Cu adatoms toward the doped Ru atom and unfavourable migration away from it or into the bulk. This suggests that Ru doping sites in the TaN surface can act as nucleation points for Cu growth with high migration barrier preventing agglomeration and allow electroplating of Cu. Therefore Ru-doped TaN is proposed as a candidate for a combined barrier+liner material with reduced thickness.</div>

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