Computational screening of single transition metal atom embedded in nitrogen doped graphene for CH4 detection

Chen，Siqi1,2; Zhang，Xiang1,2; Xiang，Yucui1,2; Fan，Jing3; Gan，Li Yong1,2

2022-06-01

10.1016/j.mtcomm.2022.103383

Materials Today Communications   影响因子和分区

2352-4928

Sensitive and selective detection of methane (CH) is crucial for human activities, but is severely challenging due its volatility and nonpolar nature. Herein, with the aid of first-principles calculations, we explore the potential of single transition metal atoms (Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Ir, Pt and Au) embedded in graphene with four pyridine nitrogen atoms doped (TMN @G) as efficient sensor materials towards CH. It is found that AgN @G enables outstanding sensitivity, selectivity and recovery ability for CH detection in ambient condition. Further calculations in the presence of O or HO revealed that the sensitivity of the system is remarkably improved, indicating its applicability and robustness for CH sensing in ambient or humid conditions.

CH4 sensing Computational screening Single-atom catalysts

SCI ; EI

英语

其他

National Natural Science Foundation of China[12074048,11704177] ; Chongqing Natural Science Foundation[cstc2020jcyj-msxmX0796]

Materials Science

Materials Science, Multidisciplinary

WOS:000806350300001

ELSEVIER

20221211805243

Atoms ; Calculations ; Doping (additives) ; Nitrogen ; Silver compounds ; Transition metals

Metallurgy and Metallography:531 ; Nanotechnology:761 ; Chemical Products Generally:804 ; Mathematics:921 ; Atomic and Molecular Physics:931.3

2-s2.0-85126361265

Scopus

1.College of Physics and Center of Quantum Materials and Devices,Chongqing University,Chongqing,401331,China
2.State Key Laboratory of Coal Mine Disaster Dynamics and Control,Chongqing University,Chongqing,401331,China
3.Center for Computational Science and Engineering,Southern University of Science and Technology,Shenzhen,518055,China

Chen，Siqi,Zhang，Xiang,Xiang，Yucui,et al. Computational screening of single transition metal atom embedded in nitrogen doped graphene for CH4 detection[J]. Materials Today Communications,2022,31.

Chen，Siqi,Zhang，Xiang,Xiang，Yucui,Fan，Jing,&Gan，Li Yong.(2022).Computational screening of single transition metal atom embedded in nitrogen doped graphene for CH4 detection.Materials Today Communications,31.

Chen，Siqi,et al."Computational screening of single transition metal atom embedded in nitrogen doped graphene for CH4 detection".Materials Today Communications 31(2022).