共 46 条
Density functional theory calculations for evaluation of phosphorene as a potential anode material for magnesium batteries
被引:97
作者:

Han, Xinpeng
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机构:
Tianjin Univ, Sch Chem Engn & Technol, Tianjin, Peoples R China Tianjin Univ, Sch Chem Engn & Technol, Tianjin, Peoples R China

Liu, Cheng
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Tianjin Univ, Sch Chem Engn & Technol, Tianjin, Peoples R China Tianjin Univ, Sch Chem Engn & Technol, Tianjin, Peoples R China

Sun, Jie
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机构:
Tianjin Univ, Sch Chem Engn & Technol, Tianjin, Peoples R China Tianjin Univ, Sch Chem Engn & Technol, Tianjin, Peoples R China

Sendek, Austin D.
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机构:
Stanford Univ, Dept Appl Phys, Stanford, CA 94305 USA Tianjin Univ, Sch Chem Engn & Technol, Tianjin, Peoples R China

Yang, Wensheng
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机构:
Beijing Univ Chem Technol, State Key Lab Chem Resource Engn, Beijing 100029, Peoples R China Tianjin Univ, Sch Chem Engn & Technol, Tianjin, Peoples R China
机构:
[1] Tianjin Univ, Sch Chem Engn & Technol, Tianjin, Peoples R China
[2] Stanford Univ, Dept Appl Phys, Stanford, CA 94305 USA
[3] Beijing Univ Chem Technol, State Key Lab Chem Resource Engn, Beijing 100029, Peoples R China
来源:
基金:
新加坡国家研究基金会;
中国国家自然科学基金;
关键词:
SODIUM-ION BATTERIES;
HIGH-PERFORMANCE ANODE;
LITHIUM METAL ANODES;
BLACK PHOSPHORUS;
ENERGY-STORAGE;
RECHARGEABLE BATTERIES;
DIOXIDE CATHODE;
RED PHOSPHORUS;
MG BATTERIES;
COMPOSITE;
D O I:
10.1039/c7ra12400g
中图分类号:
O6 [化学];
学科分类号:
0703 ;
摘要:
We have systematically investigated black phosphorus and its derivative - a novel 2D nanomaterial, phosphorene - as an anode material for magnesium-ion batteries. We first performed Density Functional Theory (DFT) simulations to calculate the Mg adsorption energy, specific capacity, and diffusion barriers on monolayer phosphorene. Using these results, we evaluated the main trends in binding energy and voltage as a function of Mg concentration. Our studies revealed the following findings: (1) Mg bonds strongly with the phosphorus atoms and exists in the cationic state; (2) Mg diffusion on phosphorene is fast and anisotropic with an energy barrier of only 0.09 eV along the zigzag direction; (3) the theoretical specific capacity is 865 mA h g(-1) with an average voltage of 0.833 V (vs. Mg/Mg2+), ideal for use as an anode. Given these results, we conclude that phosphorene is a very promising anode material for Mg-ion batteries. We then expand our simulations to the case of bulk black phosphorus, where we again find favorable binding energies. We also find that bulk black phosphorous must overcome a structural stress of 0.062 eV per atom due to a volumetric expansion of 33% during magnesiation. We found that the decrease in particle size is good to increase its specific capacity.
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页码:7196 / 7204
页数:9
相关论文
共 46 条
[1]
A short review on the comparison between Li battery systems and rechargeable magnesium battery technology
[J].
Aurbach, D
;
Gofer, Y
;
Lu, Z
;
Schechter, A
;
Chusid, O
;
Gizbar, H
;
Cohen, Y
;
Ashkenazi, V
;
Moshkovich, M
;
Turgeman, R
;
Levi, E
.
JOURNAL OF POWER SOURCES,
2001, 97-8
:28-32

Aurbach, D
论文数: 0 引用数: 0
h-index: 0
机构:
Bar Ilan Univ, Dept Chem, IL-52900 Ramat Gan, Israel Bar Ilan Univ, Dept Chem, IL-52900 Ramat Gan, Israel

Gofer, Y
论文数: 0 引用数: 0
h-index: 0
机构: Bar Ilan Univ, Dept Chem, IL-52900 Ramat Gan, Israel

Lu, Z
论文数: 0 引用数: 0
h-index: 0
机构: Bar Ilan Univ, Dept Chem, IL-52900 Ramat Gan, Israel

Schechter, A
论文数: 0 引用数: 0
h-index: 0
机构: Bar Ilan Univ, Dept Chem, IL-52900 Ramat Gan, Israel

Chusid, O
论文数: 0 引用数: 0
h-index: 0
机构: Bar Ilan Univ, Dept Chem, IL-52900 Ramat Gan, Israel

Gizbar, H
论文数: 0 引用数: 0
h-index: 0
机构: Bar Ilan Univ, Dept Chem, IL-52900 Ramat Gan, Israel

论文数: 引用数:
h-index:
机构:

Ashkenazi, V
论文数: 0 引用数: 0
h-index: 0
机构: Bar Ilan Univ, Dept Chem, IL-52900 Ramat Gan, Israel

Moshkovich, M
论文数: 0 引用数: 0
h-index: 0
机构: Bar Ilan Univ, Dept Chem, IL-52900 Ramat Gan, Israel

Turgeman, R
论文数: 0 引用数: 0
h-index: 0
机构: Bar Ilan Univ, Dept Chem, IL-52900 Ramat Gan, Israel

Levi, E
论文数: 0 引用数: 0
h-index: 0
机构: Bar Ilan Univ, Dept Chem, IL-52900 Ramat Gan, Israel
[2]
Prototype systems for rechargeable magnesium batteries
[J].
Aurbach, D
;
Lu, Z
;
Schechter, A
;
Gofer, Y
;
Gizbar, H
;
Turgeman, R
;
Cohen, Y
;
Moshkovich, M
;
Levi, E
.
NATURE,
2000, 407 (6805)
:724-727

Aurbach, D
论文数: 0 引用数: 0
h-index: 0
机构:
Bar Ilan Univ, Dept Chem, IL-52900 Ramat Gan, Israel Bar Ilan Univ, Dept Chem, IL-52900 Ramat Gan, Israel

Lu, Z
论文数: 0 引用数: 0
h-index: 0
机构:
Bar Ilan Univ, Dept Chem, IL-52900 Ramat Gan, Israel Bar Ilan Univ, Dept Chem, IL-52900 Ramat Gan, Israel

Schechter, A
论文数: 0 引用数: 0
h-index: 0
机构:
Bar Ilan Univ, Dept Chem, IL-52900 Ramat Gan, Israel Bar Ilan Univ, Dept Chem, IL-52900 Ramat Gan, Israel

Gofer, Y
论文数: 0 引用数: 0
h-index: 0
机构:
Bar Ilan Univ, Dept Chem, IL-52900 Ramat Gan, Israel Bar Ilan Univ, Dept Chem, IL-52900 Ramat Gan, Israel

Gizbar, H
论文数: 0 引用数: 0
h-index: 0
机构:
Bar Ilan Univ, Dept Chem, IL-52900 Ramat Gan, Israel Bar Ilan Univ, Dept Chem, IL-52900 Ramat Gan, Israel

Turgeman, R
论文数: 0 引用数: 0
h-index: 0
机构:
Bar Ilan Univ, Dept Chem, IL-52900 Ramat Gan, Israel Bar Ilan Univ, Dept Chem, IL-52900 Ramat Gan, Israel

论文数: 引用数:
h-index:
机构:

Moshkovich, M
论文数: 0 引用数: 0
h-index: 0
机构:
Bar Ilan Univ, Dept Chem, IL-52900 Ramat Gan, Israel Bar Ilan Univ, Dept Chem, IL-52900 Ramat Gan, Israel

Levi, E
论文数: 0 引用数: 0
h-index: 0
机构:
Bar Ilan Univ, Dept Chem, IL-52900 Ramat Gan, Israel Bar Ilan Univ, Dept Chem, IL-52900 Ramat Gan, Israel
[3]
High magnesium mobility in ternary spinel chalcogenides
[J].
Canepa, Pieremanuele
;
Bo, Shou-Hang
;
Gautam, Gopalakrishnan Sai
;
Key, Baris
;
Richards, William D.
;
Shi, Tan
;
Tian, Yaosen
;
Wang, Yan
;
Li, Juchuan
;
Ceder, Gerbrand
.
NATURE COMMUNICATIONS,
2017, 8

Canepa, Pieremanuele
论文数: 0 引用数: 0
h-index: 0
机构:
Lawrence Berkeley Natl Lab, Mat Sci Div, Berkeley, CA 94720 USA
MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA Lawrence Berkeley Natl Lab, Mat Sci Div, Berkeley, CA 94720 USA

Bo, Shou-Hang
论文数: 0 引用数: 0
h-index: 0
机构:
Lawrence Berkeley Natl Lab, Mat Sci Div, Berkeley, CA 94720 USA
MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA
Shanghai Jiao Tong Univ, Univ Michigan Shanghai Jiao Tong Univ Joint Inst, 800 Dong Chuan Rd, Shanghai 200240, Peoples R China Lawrence Berkeley Natl Lab, Mat Sci Div, Berkeley, CA 94720 USA

Gautam, Gopalakrishnan Sai
论文数: 0 引用数: 0
h-index: 0
机构:
Lawrence Berkeley Natl Lab, Mat Sci Div, Berkeley, CA 94720 USA
MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA
Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA Lawrence Berkeley Natl Lab, Mat Sci Div, Berkeley, CA 94720 USA

Key, Baris
论文数: 0 引用数: 0
h-index: 0
机构:
Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA Lawrence Berkeley Natl Lab, Mat Sci Div, Berkeley, CA 94720 USA

Richards, William D.
论文数: 0 引用数: 0
h-index: 0
机构:
MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA Lawrence Berkeley Natl Lab, Mat Sci Div, Berkeley, CA 94720 USA

Shi, Tan
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA Lawrence Berkeley Natl Lab, Mat Sci Div, Berkeley, CA 94720 USA

Tian, Yaosen
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA Lawrence Berkeley Natl Lab, Mat Sci Div, Berkeley, CA 94720 USA

Wang, Yan
论文数: 0 引用数: 0
h-index: 0
机构:
MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA Lawrence Berkeley Natl Lab, Mat Sci Div, Berkeley, CA 94720 USA

Li, Juchuan
论文数: 0 引用数: 0
h-index: 0
机构:
Lawrence Berkeley Natl Lab, Mat Sci Div, Berkeley, CA 94720 USA Lawrence Berkeley Natl Lab, Mat Sci Div, Berkeley, CA 94720 USA

Ceder, Gerbrand
论文数: 0 引用数: 0
h-index: 0
机构:
Lawrence Berkeley Natl Lab, Mat Sci Div, Berkeley, CA 94720 USA
MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA
Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA Lawrence Berkeley Natl Lab, Mat Sci Div, Berkeley, CA 94720 USA
[4]
Solution Synthesis of Iodine-Doped Red Phosphorus Nanoparticles for Lithium-Ion Battery Anodes
[J].
Chang, Wei-Chung
;
Tseng, Kuan-Wei
;
Tuan, Hsing-Yu
.
NANO LETTERS,
2017, 17 (02)
:1240-1247

Chang, Wei-Chung
论文数: 0 引用数: 0
h-index: 0
机构:
Natl Tsing Hua Univ, Dept Chem Engn, 101,Sect 2,Kuang Fu Rd, Hsinchu 30013, Taiwan Natl Tsing Hua Univ, Dept Chem Engn, 101,Sect 2,Kuang Fu Rd, Hsinchu 30013, Taiwan

Tseng, Kuan-Wei
论文数: 0 引用数: 0
h-index: 0
机构:
Natl Tsing Hua Univ, Dept Chem Engn, 101,Sect 2,Kuang Fu Rd, Hsinchu 30013, Taiwan Natl Tsing Hua Univ, Dept Chem Engn, 101,Sect 2,Kuang Fu Rd, Hsinchu 30013, Taiwan

论文数: 引用数:
h-index:
机构:
[5]
Theoretical Limits to the Anode Potential in Aqueous Mg-Air Batteries
[J].
Chen, Leanne D.
;
Norskov, Jens K.
;
Luntz, Alan C.
.
JOURNAL OF PHYSICAL CHEMISTRY C,
2015, 119 (34)
:19660-19667

Chen, Leanne D.
论文数: 0 引用数: 0
h-index: 0
机构: Stanford Univ, Dept Chem Engn, SUNCAT Ctr Interface Sci & Catalysis, Stanford, CA 94305 USA

Norskov, Jens K.
论文数: 0 引用数: 0
h-index: 0
机构: Stanford Univ, Dept Chem Engn, SUNCAT Ctr Interface Sci & Catalysis, Stanford, CA 94305 USA

Luntz, Alan C.
论文数: 0 引用数: 0
h-index: 0
机构:
Stanford Univ, Dept Chem Engn, SUNCAT Ctr Interface Sci & Catalysis, Stanford, CA 94305 USA Stanford Univ, Dept Chem Engn, SUNCAT Ctr Interface Sci & Catalysis, Stanford, CA 94305 USA
[6]
TWO-DIMENSIONAL CRYSTALS Phosphorus joins the familly
[J].
Churchill, Hugh. H.
;
Jarillo-Herrero, Pablo
.
NATURE NANOTECHNOLOGY,
2014, 9 (05)
:330-331

Churchill, Hugh. H.
论文数: 0 引用数: 0
h-index: 0
机构:
MIT, Dept Phys, Cambridge, MA 02139 USA MIT, Dept Phys, Cambridge, MA 02139 USA

Jarillo-Herrero, Pablo
论文数: 0 引用数: 0
h-index: 0
机构:
MIT, Dept Phys, Cambridge, MA 02139 USA MIT, Dept Phys, Cambridge, MA 02139 USA
[7]
Electrical Energy Storage for the Grid: A Battery of Choices
[J].
Dunn, Bruce
;
Kamath, Haresh
;
Tarascon, Jean-Marie
.
SCIENCE,
2011, 334 (6058)
:928-935

Dunn, Bruce
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Calif Los Angeles, Dept Mat Sci & Engn, Los Angeles, CA 90095 USA
Univ Calif Los Angeles, Calif NanoSyst Inst, Los Angeles, CA 90095 USA Univ Calif Los Angeles, Dept Mat Sci & Engn, Los Angeles, CA 90095 USA

Kamath, Haresh
论文数: 0 引用数: 0
h-index: 0
机构:
Elect Power Res Inst, Palo Alto, CA 94304 USA Univ Calif Los Angeles, Dept Mat Sci & Engn, Los Angeles, CA 90095 USA

Tarascon, Jean-Marie
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Picardie Jules Verne, Lab React Chim Solides, F-80039 Amiens, France
Coll France, F-75231 Paris, France Univ Calif Los Angeles, Dept Mat Sci & Engn, Los Angeles, CA 90095 USA
[8]
Unraveling the Atomistic Sodiation Mechanism of Black Phosphorus for Sodium Ion Batteries by First-Principles Calculations
[J].
Hembrarn, K. P. S. S.
;
Jung, Hyun
;
Yeo, Byung Chul
;
Pai, Sung Jin
;
Kim, Seungchul
;
Lee, Kwang-Ryeol
;
Han, Sang Soo
.
JOURNAL OF PHYSICAL CHEMISTRY C,
2015, 119 (27)
:15041-15046

Hembrarn, K. P. S. S.
论文数: 0 引用数: 0
h-index: 0
机构:
Korea Inst Sci & Technol, Computat Sci Res Ctr, Seoul 136791, South Korea Korea Inst Sci & Technol, Computat Sci Res Ctr, Seoul 136791, South Korea

Jung, Hyun
论文数: 0 引用数: 0
h-index: 0
机构:
Korea Inst Sci & Technol, Computat Sci Res Ctr, Seoul 136791, South Korea Korea Inst Sci & Technol, Computat Sci Res Ctr, Seoul 136791, South Korea

Yeo, Byung Chul
论文数: 0 引用数: 0
h-index: 0
机构:
Korea Inst Sci & Technol, Computat Sci Res Ctr, Seoul 136791, South Korea Korea Inst Sci & Technol, Computat Sci Res Ctr, Seoul 136791, South Korea

Pai, Sung Jin
论文数: 0 引用数: 0
h-index: 0
机构:
Korea Inst Sci & Technol, Computat Sci Res Ctr, Seoul 136791, South Korea Korea Inst Sci & Technol, Computat Sci Res Ctr, Seoul 136791, South Korea

Kim, Seungchul
论文数: 0 引用数: 0
h-index: 0
机构:
Korea Inst Sci & Technol, Computat Sci Res Ctr, Seoul 136791, South Korea Korea Inst Sci & Technol, Computat Sci Res Ctr, Seoul 136791, South Korea

Lee, Kwang-Ryeol
论文数: 0 引用数: 0
h-index: 0
机构:
Korea Inst Sci & Technol, Computat Sci Res Ctr, Seoul 136791, South Korea Korea Inst Sci & Technol, Computat Sci Res Ctr, Seoul 136791, South Korea

Han, Sang Soo
论文数: 0 引用数: 0
h-index: 0
机构:
Korea Inst Sci & Technol, Computat Sci Res Ctr, Seoul 136791, South Korea Korea Inst Sci & Technol, Computat Sci Res Ctr, Seoul 136791, South Korea
[9]
High-capacity nanostructured manganese dioxide cathode for rechargeable magnesium ion batteries
[J].
Kim, Ju-Sik
;
Chang, Won-Seok
;
Kim, Ryoung-Hee
;
Kim, Dong-Young
;
Han, Dong-Wook
;
Lee, Kyu-Hyoung
;
Lee, Seok-Soo
;
Doo, Seok-Gwang
.
JOURNAL OF POWER SOURCES,
2015, 273
:210-215

Kim, Ju-Sik
论文数: 0 引用数: 0
h-index: 0
机构:
Samsung Adv Inst Technol, Suwon 443803, Gyeonggi Do, South Korea Samsung Adv Inst Technol, Suwon 443803, Gyeonggi Do, South Korea

Chang, Won-Seok
论文数: 0 引用数: 0
h-index: 0
机构:
Samsung Adv Inst Technol, Suwon 443803, Gyeonggi Do, South Korea Samsung Adv Inst Technol, Suwon 443803, Gyeonggi Do, South Korea

Kim, Ryoung-Hee
论文数: 0 引用数: 0
h-index: 0
机构:
Samsung Adv Inst Technol, Suwon 443803, Gyeonggi Do, South Korea Samsung Adv Inst Technol, Suwon 443803, Gyeonggi Do, South Korea

Kim, Dong-Young
论文数: 0 引用数: 0
h-index: 0
机构:
Samsung Adv Inst Technol, Suwon 443803, Gyeonggi Do, South Korea Samsung Adv Inst Technol, Suwon 443803, Gyeonggi Do, South Korea

Han, Dong-Wook
论文数: 0 引用数: 0
h-index: 0
机构:
Samsung Adv Inst Technol, Suwon 443803, Gyeonggi Do, South Korea Samsung Adv Inst Technol, Suwon 443803, Gyeonggi Do, South Korea

Lee, Kyu-Hyoung
论文数: 0 引用数: 0
h-index: 0
机构:
Kangwon Natl Univ, Dept Nano Appl Engn, Chunchon 200701, Gangwon Do, South Korea Samsung Adv Inst Technol, Suwon 443803, Gyeonggi Do, South Korea

Lee, Seok-Soo
论文数: 0 引用数: 0
h-index: 0
机构:
Samsung Adv Inst Technol, Suwon 443803, Gyeonggi Do, South Korea Samsung Adv Inst Technol, Suwon 443803, Gyeonggi Do, South Korea

Doo, Seok-Gwang
论文数: 0 引用数: 0
h-index: 0
机构:
Samsung Adv Inst Technol, Suwon 443803, Gyeonggi Do, South Korea Samsung Adv Inst Technol, Suwon 443803, Gyeonggi Do, South Korea
[10]
Electrode Materials for Rechargeable Sodium-Ion Batteries: Potential Alternatives to Current Lithium-Ion Batteries
[J].
Kim, Sung-Wook
;
Seo, Dong-Hwa
;
Ma, Xiaohua
;
Ceder, Gerbrand
;
Kang, Kisuk
.
ADVANCED ENERGY MATERIALS,
2012, 2 (07)
:710-721

Kim, Sung-Wook
论文数: 0 引用数: 0
h-index: 0
机构:
Seoul Natl Univ, Dept Mat Sci & Engn, Seoul 151742, South Korea MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA

Seo, Dong-Hwa
论文数: 0 引用数: 0
h-index: 0
机构:
Seoul Natl Univ, Dept Mat Sci & Engn, Seoul 151742, South Korea MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA

Ma, Xiaohua
论文数: 0 引用数: 0
h-index: 0
机构:
MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA

Ceder, Gerbrand
论文数: 0 引用数: 0
h-index: 0
机构:
MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA

Kang, Kisuk
论文数: 0 引用数: 0
h-index: 0
机构:
Seoul Natl Univ, Dept Mat Sci & Engn, Seoul 151742, South Korea MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA