Adsorption of formaldehyde molecule on the pristine and transition metal doped graphene: First-principles study

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• 作者：Xin Chen^a ; ^b ; Lei Xu^a ; ^c ; Lin-Lin Liu^a ; ^d ; Lu-Si Zhao^a ; ^d ; Chun-Ping Chen^a ; ^d ; Yong Zhang^e ; Xiao-Chun Wang^a ; ^d ; ^{wangxiaochun@jlu.edu.cn}
• 关键词：Metal-doped graphene ; Formaldehyde ; Density functional theory
• 刊名：Applied Surface Science
• 出版年：2017
• 出版时间：28 February 2017
• 年：2017
• 卷：396
• 期：Complete
• 页码：1020-1025
• 全文大小：1559 K
• 卷排序：396

文摘

Formaldehyde molecule (H2CO) is a common environmental pollutant with strong toxicity. Total 36 different initial configurations of H2CO molecule adsorbing onto three types of substrates have been investigated. The Ti-doped graphene has the enough binding energy, significant changes in electronic structure, and reasonable short recovery time 10−3 s. The Ti-doped graphene is a promising candidate for detecting formaldehyde gas.