Reversible adsorption/desorption of the formaldehyde molecule on transition metal doped graphene by controlling the external electric field: first-principles study

Adsorption of formaldehyde molecule on the pristine or transition metal doped graphene is theoretically investigated using density functional theory method. The most stable adsorption structures, adsorption energy, Mulliken charge, and the electronic property are analyzed in details. The results sho...

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Veröffentlicht in:	Theoretical chemistry accounts 2017-12, Vol.136 (12), p.1-8, Article 134
Hauptverfasser:	Zhang, Tong, Sun, Hao, Wang, Fengdi, Zhang, Wanqiao, Ma, Junmei, Tang, Shuwei, Gong, Hongwei, Zhang, Jingping
Format:	Artikel
Sprache:	eng
Schlagworte:	Adsorption Atomic/Molecular Structure and Spectra Chemistry Chemistry and Materials Science Electric fields Formaldehyde Graphene Inorganic Chemistry Organic Chemistry Physical Chemistry Regular Article Theoretical and Computational Chemistry Water chemistry
Online-Zugang:	Volltext
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