Ab initio investigation of the surface properties of Cu(111) and Li diffusion in Cu thin film

Xiong, Zhihua; Shi, Siqi; Ouyang, Chuying; Min-Sheng, Lei; Hu, Li-Yun; Ji, Yinghua; Wang, Zhaoxiang; Chen, Liquan

doi:10.1016/j.physleta.2005.01.041

Cited by 48 publications

(25 citation statements)

References 25 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…It is very interesting that Li‐ions can easily pass across the sandwich structure of Au/LATSP/Pt (Figure 2). In previous studies on Li‐ion batteries, fast Li‐ion diffusion arsoss the poorly crystalline coating layer (such as Cu or carbon) has been confirmed by both experiments and theoretical calculations 36–38. This is because that the the poorly crystalline coating layer is rich in defects which permit the passage of Li‐ion with a very high diffusion rate.…”

mentioning

confidence: 60%

A Thin‐Film Direct Hydrogen Peroxide/Borohydride Micro Fuel Cell

Wang¹,

Guo²,

Xia³

2013

Advanced Energy Materials

View full text Add to dashboard Cite

The rapid development of miniature devices (e.g., microsensors) [ 1 ] has resulted in an increasing demand for miniature power sources. For example, microfuel cells, [2][3][4][5][6][7] microbatteries, [ 8 ] and microsolar cells [ 9 ] have been considered as possible on-chip power sources. This paper proposes a novel design for a microfuel cell as an on-chip power source and demonstrates its fabrication and operation to prove the concept. The design of the on-chip cell concurrently realizes a high operating voltage of 1.6 V, and high power. Its simple design is important from the viewpoints of fabrication (e.g., replication), integration, and compatibility with other microdevices.Fuel cells that directly convert chemical energy into electricity with high effi ciency attract considerable research attention. [10][11][12][13][14] All such fuel cells involve the couplings of cathode/ anode, reduction/oxidation reactions, charge movement (electron-transfer/ion-transfer), and often reactions in either acid or alkaline electrolyte. During operation, cathodic fuel is reduced (i.e., gains electrons) and anodic fuel is oxidized (i.e., looses electrons) simultaneously. The potential difference between the cathode and anode results in the generation of current where electrons move from anode to cathode in the external circuit and ions move in the electrolyte. Depending on the acid (C H + )/ alkaline(C OH-) concentration in the electrolyte, fuel cells can be described as being either acidic (C H + > C OH-≈ 0) or alkaline (C OH-> C H + ≈ 0). Because the stable potential window of water (H 2 O) is only about 1.23 V at various pH values, the measured cell voltage of these developed fuel cells is around 1 V which is lower than 1.23V.Direct borohydride fuel cells (DBFCs) have attracted increasing attention since their demonstration by Amendola et al. in 1999, [ 15 ] and more recently considerable efforts have been made to further improve their performance. [16][17][18][19][20][21][22][23][24][25][26][27][28][29][30] In principle, DBFCs can only work in an alkaline electrolyte because borohydride is unstable in neutral and acidic media. [ 18 , 20 ] Accordingly, conventional DBFCs use a single alkaline electrolyte for both the anode and the cathode. Although the theoretical cell voltage of conventional DBFCs (with a single alkaline electrolyte for both the anode and the cathode) is 1.64 V, the measured cell voltage at open-circuit conditions of these cells is only around 1 V, which is also because the stable potential window of water is only 1.23 V. However, the reduction potential of cathodic fuel (e.g. O 2 , H 2 O 2 , etc.) is much lower in alkaline medium when compared with that in acidic medium. If the reduction of cathodic fuel (O 2 or H 2 O 2 ) in an acid electrolyte can be coupled with oxidization of anodic fuel (BH 4 − ) in an alkaline electrolyte, the DBFC would exhibit much higher operating voltage. This should be an interesting topic and a great challenge because one fuel cell can not contain both acidelectrolyte and a...

show abstract

mentioning

confidence: 60%

A Thin‐Film Direct Hydrogen Peroxide/Borohydride Micro Fuel Cell

Wang¹,

Guo²,

Xia³

2013

Advanced Energy Materials

View full text Add to dashboard Cite

show abstract

“…Recently, Suzuki reported that the lithium ion can diffuse through a copper thin film [16]. This was further confirmed by an ab initio density-functional calculation contributed by Chen and co-workers [17]. They demonstrated that the ion can pass through the film by some crystal defect or vacancy in the bulk substance under the ion concentration in between two phase.…”

Section: Methodsmentioning

confidence: 83%

Electrochemical profile of an asymmetric supercapacitor using carbon-coated LiTi2(PO4)3 and active carbon electrodes

Luo

Xia

2009

Journal of Power Sources

101

View full text Add to dashboard Cite

“…For example, previous ab initio calculations on diffusion of a lithium adatom on copper surfaces via the vacancy-assisted mechanism, have shown that lithium can migrate between different ͑111͒ copper planes with a small energy barrier of 0.04 eV. 41 In Fig. 4 we show the energy landscape for interlayer migration between the BB and AB divacancy configurations.…”

Section: Divacancymentioning

confidence: 96%

Crucial role of surface in stability and mobility of vacancy clusters in metals

2009

View full text Add to dashboard Cite

Ab initio electronic structure calculations are employed to study the stability and mobility of vacancy clusters at or below the Cu͑111͒ surface. The monovacancy formation energy decreases on going from bulk to surface. The strong binding of a nearest-neighbor ͑NN͒ surface divacancy and the negligible binding of a NN divacancy, consisting of a surface and subsurface vacancy, demonstrate the strong ͑weak͒ intraplane ͑inter-plane͒ attractive interaction between vacancies. Similarly, NN surface trivacancies exhibit a wide range of layer-dependent binding behavior. The underlying mechanism is the different elastic contribution ͑atomic relaxation͒ of each layer, giving rise to a preferential two-dimensional clustering of vacancies on the surface. The results reveal a migration mechanism for a NN surface divacancy involving a two-step counterclockwise and clockwise rotation of the center of mass. The migration paths of the NN surface trivacancy include purely translation, rotation, and mixed translation-rotation mechanisms with different energy barriers.

show abstract

Ab initio investigation of the surface properties of Cu(111) and Li diffusion in Cu thin film

Cited by 48 publications

References 25 publications

A Thin‐Film Direct Hydrogen Peroxide/Borohydride Micro Fuel Cell

A Thin‐Film Direct Hydrogen Peroxide/Borohydride Micro Fuel Cell

Electrochemical profile of an asymmetric supercapacitor using carbon-coated LiTi2(PO4)3 and active carbon electrodes

Crucial role of surface in stability and mobility of vacancy clusters in metals

Contact Info

Product

Resources

About