Fe and Co adatoms on bilayer borophene as single-atom catalysts for the oxygen-reduction reaction: A theoretical study
被引:6
作者:
Orellana, Walter
论文数: 0引用数: 0
h-index: 0
机构:
Univ Andres Bello, Fac Ciencias Exactas, Dept Ciencias Fis, Sazie 2212, Santiago 8370136, ChileUniv Andres Bello, Fac Ciencias Exactas, Dept Ciencias Fis, Sazie 2212, Santiago 8370136, Chile
Orellana, Walter
[1
]
Miwa, Roberto H.
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h-index: 0
机构:
Univ Fed Uberlandia, Inst Fis, CP 593, BR-38400902 Uberlandia, MG, BrazilUniv Andres Bello, Fac Ciencias Exactas, Dept Ciencias Fis, Sazie 2212, Santiago 8370136, Chile
Miwa, Roberto H.
[2
]
机构:
[1] Univ Andres Bello, Fac Ciencias Exactas, Dept Ciencias Fis, Sazie 2212, Santiago 8370136, Chile
ELASTIC BAND METHOD;
WORK FUNCTION;
ELECTROCATALYTIC ACTIVITY;
1ST PRINCIPLES;
GRAPHENE;
STABILITY;
AMMONIA;
IRON;
D O I:
10.1103/PhysRevApplied.21.034008
中图分类号:
O59 [应用物理学];
学科分类号:
摘要:
This study employs first -principles density -functional -theory (DFT) calculations and ab initio molecular dynamic (AIMD) simulations to investigate the stability, electronic properties, and oxygen -reduction reaction (ORR) activity of M adatoms (M = Fe, Co) on free-standing bilayer borophene (BB) with different coverages. Our findings indicate that metals strongly bind to the BB surface, particularly at the hollow sites, inducing metallicity. We analyze the dissociation energy of O2 and OOH after the adsorption on the metal center of BBM while ORR activity was assessed through the free -energy adsorption of their intermediates. The stability of the systems at electrochemical conditions was investigated by Pourbaix analysis as well as by AIMD simulations, which include explicit solvents. Our results suggest that BBCo in a lowcoverage adatom configuration would exhibit competitive ORR activity, with a theoretical overpotential of around 1 V. However, this activity would only be feasible in alkaline environments where the stability BBCo is preserved. Hubbard -U corrections and the hybrid functional approaches within DFT are taken into consideration, and subsequent results are compared.
机构:
MIT, Dept Mech Engn, Cambridge, MA 02139 USA
MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA
MIT, Electrochem Energy Lab, Cambridge, MA 02139 USAMIT, Dept Mech Engn, Cambridge, MA 02139 USA
Byon, Hye Ryung
;
Suntivich, Jin
论文数: 0引用数: 0
h-index: 0
机构:
MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA
MIT, Electrochem Energy Lab, Cambridge, MA 02139 USAMIT, Dept Mech Engn, Cambridge, MA 02139 USA
Suntivich, Jin
;
Shao-Horn, Yang
论文数: 0引用数: 0
h-index: 0
机构:
MIT, Dept Mech Engn, Cambridge, MA 02139 USA
MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA
MIT, Electrochem Energy Lab, Cambridge, MA 02139 USAMIT, Dept Mech Engn, Cambridge, MA 02139 USA
机构:
Chinese Acad Sci, Inst Phys, Beijing, Peoples R China
Univ Chinese Acad Sci, Sch Phys Sci, Beijing, Peoples R ChinaChinese Acad Sci, Inst Phys, Beijing, Peoples R China
Chen, Caiyun
;
Lv, Haifeng
论文数: 0引用数: 0
h-index: 0
机构:
Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Synerget Innovat Quantum Informat & Quantum Techn, CAS Ctr Excellence Nanosci, Hefei, Peoples R China
Univ Sci & Technol China, Sch Chem & Mat Sci, Hefei, Peoples R ChinaChinese Acad Sci, Inst Phys, Beijing, Peoples R China
Lv, Haifeng
;
Zhang, Ping
论文数: 0引用数: 0
h-index: 0
机构:
Chinese Acad Sci, Inst Phys, Beijing, Peoples R China
Univ Chinese Acad Sci, Sch Phys Sci, Beijing, Peoples R ChinaChinese Acad Sci, Inst Phys, Beijing, Peoples R China
Zhang, Ping
;
Zhuo, Zhiwen
论文数: 0引用数: 0
h-index: 0
机构:
Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Synerget Innovat Quantum Informat & Quantum Techn, CAS Ctr Excellence Nanosci, Hefei, Peoples R China
Univ Sci & Technol China, Sch Chem & Mat Sci, Hefei, Peoples R ChinaChinese Acad Sci, Inst Phys, Beijing, Peoples R China
Zhuo, Zhiwen
;
Wang, Yu
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h-index: 0
机构:
Chinese Acad Sci, Inst Phys, Beijing, Peoples R China
Univ Chinese Acad Sci, Sch Phys Sci, Beijing, Peoples R ChinaChinese Acad Sci, Inst Phys, Beijing, Peoples R China
Wang, Yu
;
Ma, Chen
论文数: 0引用数: 0
h-index: 0
机构:
Chinese Acad Sci, Inst Phys, Beijing, Peoples R China
Univ Chinese Acad Sci, Sch Phys Sci, Beijing, Peoples R ChinaChinese Acad Sci, Inst Phys, Beijing, Peoples R China
Ma, Chen
;
Li, Wenbin
论文数: 0引用数: 0
h-index: 0
机构:
Chinese Acad Sci, Inst Phys, Beijing, Peoples R China
Univ Chinese Acad Sci, Sch Phys Sci, Beijing, Peoples R ChinaChinese Acad Sci, Inst Phys, Beijing, Peoples R China
Li, Wenbin
;
Wang, Xuguang
论文数: 0引用数: 0
h-index: 0
机构:
Chinese Acad Sci, Inst Phys, Beijing, Peoples R China
Univ Chinese Acad Sci, Sch Phys Sci, Beijing, Peoples R ChinaChinese Acad Sci, Inst Phys, Beijing, Peoples R China
Wang, Xuguang
;
Feng, Baojie
论文数: 0引用数: 0
h-index: 0
机构:
Chinese Acad Sci, Inst Phys, Beijing, Peoples R China
Univ Chinese Acad Sci, Sch Phys Sci, Beijing, Peoples R ChinaChinese Acad Sci, Inst Phys, Beijing, Peoples R China
Feng, Baojie
;
Cheng, Peng
论文数: 0引用数: 0
h-index: 0
机构:
Chinese Acad Sci, Inst Phys, Beijing, Peoples R China
Univ Chinese Acad Sci, Sch Phys Sci, Beijing, Peoples R ChinaChinese Acad Sci, Inst Phys, Beijing, Peoples R China
Cheng, Peng
;
Wu, Xiaojun
论文数: 0引用数: 0
h-index: 0
机构:
Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Synerget Innovat Quantum Informat & Quantum Techn, CAS Ctr Excellence Nanosci, Hefei, Peoples R China
Univ Sci & Technol China, Sch Chem & Mat Sci, Hefei, Peoples R ChinaChinese Acad Sci, Inst Phys, Beijing, Peoples R China
Wu, Xiaojun
;
Wu, Kehui
论文数: 0引用数: 0
h-index: 0
机构:
Chinese Acad Sci, Inst Phys, Beijing, Peoples R China
Univ Chinese Acad Sci, Sch Phys Sci, Beijing, Peoples R China
Songshan Lake Mat Lab, Dongguan, Peoples R ChinaChinese Acad Sci, Inst Phys, Beijing, Peoples R China
Wu, Kehui
;
Chen, Lan
论文数: 0引用数: 0
h-index: 0
机构:
Chinese Acad Sci, Inst Phys, Beijing, Peoples R China
Univ Chinese Acad Sci, Sch Phys Sci, Beijing, Peoples R China
Songshan Lake Mat Lab, Dongguan, Peoples R ChinaChinese Acad Sci, Inst Phys, Beijing, Peoples R China
机构:
MIT, Dept Mech Engn, Cambridge, MA 02139 USA
MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA
MIT, Electrochem Energy Lab, Cambridge, MA 02139 USAMIT, Dept Mech Engn, Cambridge, MA 02139 USA
Byon, Hye Ryung
;
Suntivich, Jin
论文数: 0引用数: 0
h-index: 0
机构:
MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA
MIT, Electrochem Energy Lab, Cambridge, MA 02139 USAMIT, Dept Mech Engn, Cambridge, MA 02139 USA
Suntivich, Jin
;
Shao-Horn, Yang
论文数: 0引用数: 0
h-index: 0
机构:
MIT, Dept Mech Engn, Cambridge, MA 02139 USA
MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA
MIT, Electrochem Energy Lab, Cambridge, MA 02139 USAMIT, Dept Mech Engn, Cambridge, MA 02139 USA
机构:
Chinese Acad Sci, Inst Phys, Beijing, Peoples R China
Univ Chinese Acad Sci, Sch Phys Sci, Beijing, Peoples R ChinaChinese Acad Sci, Inst Phys, Beijing, Peoples R China
Chen, Caiyun
;
Lv, Haifeng
论文数: 0引用数: 0
h-index: 0
机构:
Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Synerget Innovat Quantum Informat & Quantum Techn, CAS Ctr Excellence Nanosci, Hefei, Peoples R China
Univ Sci & Technol China, Sch Chem & Mat Sci, Hefei, Peoples R ChinaChinese Acad Sci, Inst Phys, Beijing, Peoples R China
Lv, Haifeng
;
Zhang, Ping
论文数: 0引用数: 0
h-index: 0
机构:
Chinese Acad Sci, Inst Phys, Beijing, Peoples R China
Univ Chinese Acad Sci, Sch Phys Sci, Beijing, Peoples R ChinaChinese Acad Sci, Inst Phys, Beijing, Peoples R China
Zhang, Ping
;
Zhuo, Zhiwen
论文数: 0引用数: 0
h-index: 0
机构:
Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Synerget Innovat Quantum Informat & Quantum Techn, CAS Ctr Excellence Nanosci, Hefei, Peoples R China
Univ Sci & Technol China, Sch Chem & Mat Sci, Hefei, Peoples R ChinaChinese Acad Sci, Inst Phys, Beijing, Peoples R China
Zhuo, Zhiwen
;
Wang, Yu
论文数: 0引用数: 0
h-index: 0
机构:
Chinese Acad Sci, Inst Phys, Beijing, Peoples R China
Univ Chinese Acad Sci, Sch Phys Sci, Beijing, Peoples R ChinaChinese Acad Sci, Inst Phys, Beijing, Peoples R China
Wang, Yu
;
Ma, Chen
论文数: 0引用数: 0
h-index: 0
机构:
Chinese Acad Sci, Inst Phys, Beijing, Peoples R China
Univ Chinese Acad Sci, Sch Phys Sci, Beijing, Peoples R ChinaChinese Acad Sci, Inst Phys, Beijing, Peoples R China
Ma, Chen
;
Li, Wenbin
论文数: 0引用数: 0
h-index: 0
机构:
Chinese Acad Sci, Inst Phys, Beijing, Peoples R China
Univ Chinese Acad Sci, Sch Phys Sci, Beijing, Peoples R ChinaChinese Acad Sci, Inst Phys, Beijing, Peoples R China
Li, Wenbin
;
Wang, Xuguang
论文数: 0引用数: 0
h-index: 0
机构:
Chinese Acad Sci, Inst Phys, Beijing, Peoples R China
Univ Chinese Acad Sci, Sch Phys Sci, Beijing, Peoples R ChinaChinese Acad Sci, Inst Phys, Beijing, Peoples R China
Wang, Xuguang
;
Feng, Baojie
论文数: 0引用数: 0
h-index: 0
机构:
Chinese Acad Sci, Inst Phys, Beijing, Peoples R China
Univ Chinese Acad Sci, Sch Phys Sci, Beijing, Peoples R ChinaChinese Acad Sci, Inst Phys, Beijing, Peoples R China
Feng, Baojie
;
Cheng, Peng
论文数: 0引用数: 0
h-index: 0
机构:
Chinese Acad Sci, Inst Phys, Beijing, Peoples R China
Univ Chinese Acad Sci, Sch Phys Sci, Beijing, Peoples R ChinaChinese Acad Sci, Inst Phys, Beijing, Peoples R China
Cheng, Peng
;
Wu, Xiaojun
论文数: 0引用数: 0
h-index: 0
机构:
Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Synerget Innovat Quantum Informat & Quantum Techn, CAS Ctr Excellence Nanosci, Hefei, Peoples R China
Univ Sci & Technol China, Sch Chem & Mat Sci, Hefei, Peoples R ChinaChinese Acad Sci, Inst Phys, Beijing, Peoples R China
Wu, Xiaojun
;
Wu, Kehui
论文数: 0引用数: 0
h-index: 0
机构:
Chinese Acad Sci, Inst Phys, Beijing, Peoples R China
Univ Chinese Acad Sci, Sch Phys Sci, Beijing, Peoples R China
Songshan Lake Mat Lab, Dongguan, Peoples R ChinaChinese Acad Sci, Inst Phys, Beijing, Peoples R China
Wu, Kehui
;
Chen, Lan
论文数: 0引用数: 0
h-index: 0
机构:
Chinese Acad Sci, Inst Phys, Beijing, Peoples R China
Univ Chinese Acad Sci, Sch Phys Sci, Beijing, Peoples R China
Songshan Lake Mat Lab, Dongguan, Peoples R ChinaChinese Acad Sci, Inst Phys, Beijing, Peoples R China