TY - JOUR
T1 - Relevance of metal (Ca versus Mn) embedded C2N for energy-storage applications
T2 - Atomic-scale study
AU - Khan, Saba
AU - Mushtaq, Muhammad
AU - Berdiyorov, Golibjon R.
AU - Tit, Nacir
N1 - Publisher Copyright:
© 2020 Hydrogen Energy Publications LLC
PY - 2021/1/6
Y1 - 2021/1/6
N2 - The suitability of embedding metal atoms (Ca versus Mn) in the pores of C2N to be employed as the anode material for metal-ion battery applications is studied using density-functional theory. The effect of single-atom catalyst (SAC) versus dimer-atom catalyst (DAC) on the uptake catalyst capacity is put under focus. Our results show that both metal atoms exhibit very strong interactions with the pyridinic-nitrogen pore and show the ability of the pore to accommodate either a single Ca atom or a dimer of Mn atoms within its membrane-plane. While the theoretical irreducible capacitance in case of SAC Ca catalyst is limited to about 200 mAhg−1, it can exceed this value in case of DAC-Mn catalyst to reach 1110 mAhg−1. Regarding the adsorption, the H2 molecule exhibits strong physisorption on Ca-catalyst and moderate chemisorption on Mn-catalyst, with an adsorption energy increasing from SAC to DAC cases. The SAC of Mn is found not only concurrent candidate to Ca for energy-storage applications but further promising for platform of reusable hydrogen gas-sensors with very low recovery time (i.e., τ « 1 s). Our findings are in good agreement with the available experimental data and theoretical results.
AB - The suitability of embedding metal atoms (Ca versus Mn) in the pores of C2N to be employed as the anode material for metal-ion battery applications is studied using density-functional theory. The effect of single-atom catalyst (SAC) versus dimer-atom catalyst (DAC) on the uptake catalyst capacity is put under focus. Our results show that both metal atoms exhibit very strong interactions with the pyridinic-nitrogen pore and show the ability of the pore to accommodate either a single Ca atom or a dimer of Mn atoms within its membrane-plane. While the theoretical irreducible capacitance in case of SAC Ca catalyst is limited to about 200 mAhg−1, it can exceed this value in case of DAC-Mn catalyst to reach 1110 mAhg−1. Regarding the adsorption, the H2 molecule exhibits strong physisorption on Ca-catalyst and moderate chemisorption on Mn-catalyst, with an adsorption energy increasing from SAC to DAC cases. The SAC of Mn is found not only concurrent candidate to Ca for energy-storage applications but further promising for platform of reusable hydrogen gas-sensors with very low recovery time (i.e., τ « 1 s). Our findings are in good agreement with the available experimental data and theoretical results.
KW - Adsorption kinetics
KW - Chemisorption/physisorption: adsorbates on surfaces
KW - Density-functional theory
KW - Energy-storage
KW - Gas-sensing
KW - Graphene and related materials
UR - http://www.scopus.com/inward/record.url?scp=85095825931&partnerID=8YFLogxK
U2 - 10.1016/j.ijhydene.2020.10.040
DO - 10.1016/j.ijhydene.2020.10.040
M3 - Article
AN - SCOPUS:85095825931
SN - 0360-3199
VL - 46
SP - 2445
EP - 2463
JO - International Journal of Hydrogen Energy
JF - International Journal of Hydrogen Energy
IS - 2
ER -