Lithiation and Sodiation of Hydrogenated Silicene: A Density Functional Theory Investigation

Rehman，Javed1,2; Fan，Xiaofeng1; Samad，Abdus3; Zheng，Weitao1,4

2021

10.1002/cssc.202101742

ChemSusChem   影响因子和分区

1864-5631

1864-564X

The next-generation renewable energy machineries necessitate the electrodes with appropriate electrochemical performance. Here, the anodic properties of silicane for Li- and Na-ion batteries were scrutinized employing first-principle calculations. The projected single-layer hydrogen-functionalized Si (SiH) structure was energetically, mechanically, dynamically, and thermally stable based on theoretical simulations, confirming its experimental feasibility. The electronic properties revealed the semiconducting nature of silicane on the basis of PBE and HSE06 schemes with an indirect bandgap. As anode material for Li- and Na-ion batteries, hydrogenated silicene showed promising electrochemical performance because of the proper adsorption strength between SiH and the adsorbed Li and Na. The average open circuit voltages for LiSiH and NaSiH were as low as 0.42 and 0. 64 V, while its specific capacity was as high as 921 and 1842 mAh g for Li and Na, respectively. It also showed ultra-fast diffusion channels for Li and Na ions. The diffusion barriers for Li and Na migrations were as low as 0.18 and 0.14 eV, respectively, which revealed rapid charge/discharge processes using hydrogenated silicene as anode. These important features facilitate silicane as favorable anode material for Li/Na-ion batteries.

batteries DFT calculations energy storage lithiation, sodiation

SCI ; EI

英语

其他

National Key R&D Program of China[2016YFA0200400] ; National Natural Science Foundation of China[51627805]

Chemistry ; Science & Technology - Other Topics

Chemistry, Multidisciplinary ; Green & Sustainable Science & Technology

WOS:000731088300016

WILEY-V C H VERLAG GMBH

20214511118652

Anodes ; Calculations ; Charging (batteries) ; Diffusion barriers ; Electronic properties ; Hydrogenation ; Ions ; Lithium ; Lithium compounds ; Machinery ; Open circuit voltage ; Silicene ; Sodium compounds

Lithium and Alloys:542.4 ; Alkali Metals:549.1 ; Secondary Batteries:702.1.2 ; Electron Tubes:714.1 ; Chemical Reactions:802.2 ; Mathematics:921 ; Probability Theory:922.1 ; Atomic and Molecular Physics:931.3 ; Quantum Theory; Quantum Mechanics:931.4

2-s2.0-85118474209

Scopus

1.Key Laboratory of Automobile Materials (Jilin University),Ministry of Education,College of Materials Science and Engineering,Jilin University,Changchun,130012,China
2.Department of Physics,Balochistan University of Information Technology Engineering and Management Sciences (BUITEMS),Quetta,87300,Pakistan
3.Department of Materials Science and Engineering,Southern University of Science and Technology,Guangdong,518055,China
4.State Key Laboratory of Automotive Simulation and Control,Jilin University,Changchun,130012,China

Rehman，Javed,Fan，Xiaofeng,Samad，Abdus,et al. Lithiation and Sodiation of Hydrogenated Silicene: A Density Functional Theory Investigation[J]. ChemSusChem,2021,14(24):5460-5469.

Rehman，Javed,Fan，Xiaofeng,Samad，Abdus,&Zheng，Weitao.(2021).Lithiation and Sodiation of Hydrogenated Silicene: A Density Functional Theory Investigation.ChemSusChem,14(24),5460-5469.

Rehman，Javed,et al."Lithiation and Sodiation of Hydrogenated Silicene: A Density Functional Theory Investigation".ChemSusChem 14.24(2021):5460-5469.