TY - JOUR
T1 - Me-N-C (Me = Fe, Cu, and Co) nanosheet as a promising charge-controlled CO2 capture material
AU - Li, Xiaofang
AU - Zhu, Lei
AU - Chang, Xiao
AU - He, Daliang
AU - Xue, Qingzhong
AU - Xing, Wei
N1 - Publisher Copyright:
© 2018 The Royal Society of Chemistry.
PY - 2018
Y1 - 2018
N2 - It is necessary to explore advanced materials with high CO2 selectivity and simple CO2 regeneration to weaken the greenhouse effect. Therefore, in this study, we report a comprehensive investigation of CO2, CH4, H2, C2H2, C2H4 and C2H6 on different Me-N-C nanosheets with different charge densities via density functional theory calculations. Our results demonstrate that CO2 is weakly absorbed on neutral and positively charged Me-N-C monolayer, whereas CO2 adsorption strength can be dramatically strengthened on a negatively charged Me-N-C monolayer, especially the Fe-N-C nanosheet. The adsorption energy of CO2 on the negatively charged Fe-N-C nanosheet with a negative charge density of 15.27 × 1013 e- cm-2 is -3.07 eV, which is about 10 times larger than that (-0.283 eV) on neutral one; in addition, it also shows high CO2 selectivity from mixtures containing CH4, H2, C2H2, C2H4 and C2H6. This investigation can provide valuable information for designing feasible adsorbent materials having high CO2 adsorption capacity and selectivity.
AB - It is necessary to explore advanced materials with high CO2 selectivity and simple CO2 regeneration to weaken the greenhouse effect. Therefore, in this study, we report a comprehensive investigation of CO2, CH4, H2, C2H2, C2H4 and C2H6 on different Me-N-C nanosheets with different charge densities via density functional theory calculations. Our results demonstrate that CO2 is weakly absorbed on neutral and positively charged Me-N-C monolayer, whereas CO2 adsorption strength can be dramatically strengthened on a negatively charged Me-N-C monolayer, especially the Fe-N-C nanosheet. The adsorption energy of CO2 on the negatively charged Fe-N-C nanosheet with a negative charge density of 15.27 × 1013 e- cm-2 is -3.07 eV, which is about 10 times larger than that (-0.283 eV) on neutral one; in addition, it also shows high CO2 selectivity from mixtures containing CH4, H2, C2H2, C2H4 and C2H6. This investigation can provide valuable information for designing feasible adsorbent materials having high CO2 adsorption capacity and selectivity.
UR - http://www.scopus.com/inward/record.url?scp=85049530029&partnerID=8YFLogxK
U2 - 10.1039/c8ta02671h
DO - 10.1039/c8ta02671h
M3 - Article
SN - 2050-7488
VL - 6
SP - 12404
EP - 12410
JO - Journal of Materials Chemistry A
JF - Journal of Materials Chemistry A
IS - 26
ER -