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 - Funding Information:
The authors are indebted to Drs. Tanveer Hussain and Muhammad Ali for many fruitful discussions and to Prof. Noureddine Amrane for the computational support. This project is financially supported by the National Water and Energy Center (NWEC) at the United Arab Emirates University (under grant numbers: 31R145 and 31R216 ).
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
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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 -