Nonlocal and Local Electrochemical Effects of Doping Impurities on the Reactivity of Graphene
Nonlocal and Local Electrochemical Effects of Doping Impurities on the Reactivity of Graphene
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掺杂杂质对石墨烯反应性的非局域和局域电化学影响
DOI：
10.1021/acs.jpcc.5b02812
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发表时间：
2015-05
影响因子：
3.7
通讯作者：
Zeng, Zhi
中科院分区：
文献类型：
--
作者：
Huang, Liang Feng;Zheng, Xiao Hong;Zhang, Yong Sheng;Zeng, Zhi
采用密度泛函理论系统研究了B和N（B/N-G）掺杂石墨烯对H原子的化学反应性。从氢原子吸附能的格位依赖性出发，推导出杂质B和N对石墨烯化学反应活性的非局域和局域电荷掺杂效应以及局域应变效应。非局域掺杂电荷来源于非局域芳族电子共振，而局域掺杂电荷则由于B/N掺杂剂的高/低固有化学势而键合在其附近。在B掺杂和N掺杂的石墨烯中，非局域电荷掺杂效应和局域电荷掺杂效应并存，而在BN共掺杂的石墨烯中，非局域电荷掺杂效应受到很大程度的抑制。石墨烯中非局域分布的掺杂空穴/电子在距离B/N杂质至少9 A的范围内增强了H吸附原子的稳定性，而局域分布在B或N杂质附近的空穴/电子仅对H吸附原子有相当大的稳定作用。
The chemical reactivity of graphene doped by B or N (B/N-G) toward H adatom has been studied systematically using density functional theory. From the site dependence of the adsorption energy of hydrogen adatom, the nonlocal and local charge-doping effects and local strain effect of B and N impurities on the chemical reactivity of graphene are derived. The nonlocal doping charges originate from nonlocal aromatic electron resonance, but the local doping charges are bonded to the vicinity of B/N dopant as a result of its high/low inherent chemical potential. Both of nonlocal and local charge-doping effects coexist in B-doped or N-doped graphene, while the nonlocal charge-doping effect will be largely suppressed in BN-codoped graphene. The nonlocally distributed doping holes/electrons in graphene enhance the stability of H adatom within the range of at least 9 A away from the B/N dopants, while locally distributed holes/electrons in the vicinity of the B or N impurities only have a considerable stabilizing ef...
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影响因子：
3.7
作者：
T. Stauber;N. Peres;F. Guinea
通讯作者：
T. Stauber;N. Peres;F. Guinea
影响因子：
4.4
作者：
LOWDIN, PO
通讯作者：
LOWDIN, PO
影响因子：
3.3
作者：
A. Tapia;C. Acosta;R. Medina-Esquivel;G. Canto
通讯作者：
A. Tapia;C. Acosta;R. Medina-Esquivel;G. Canto
DOI：
10.1039/c1cp23153g
发表时间：
2011-11
期刊：
Physical chemistry chemical physics : PCCP
影响因子：
--
作者：
Zhimin Ao;A. Hernández-Nieves;F. M. Peeters;Sean Li
通讯作者：
Zhimin Ao;A. Hernández-Nieves;F. M. Peeters;Sean Li
影响因子：
3.7
作者：
Hong-Yu Wu;Xiaofeng Fan;J. Kuo;Weiqiao Deng
通讯作者：
Hong-Yu Wu;Xiaofeng Fan;J. Kuo;Weiqiao Deng