Table. 1 Adsorption energetics (i.e., Eads = adsorption energy) and magnetization of C2N-NR and C2N-NR:Mn before and after adsorption of gas molecules. Charge transfer (Δq = q − qo), magnetization (M), and change of magnetization (ΔM = M − Mo). All the samples are metallic.
From: Magnetic single atom catalyst in C2N to induce adsorption selectivity toward oxidizing gases
System | Ead (eV) | Δq (e) | M (μB) | ΔM (μB) |
|---|---|---|---|---|
C2N-NR C2N-NR:Mn | N/A N/A | N/A N/A | 0 4.868 | 0 |
C2N-NR/CO C2N-NR:Mn/CO | − 0.244 − 1.094 | − 0.016 − 0.173 | 0 4.565 | 0 − 0.303 |
C2N-NR/CO2 C2N-NR:Mn/CO2 | − 0.296 − 0.985 | − 0.014 − 0.570 | 0 3.955 | 0 − 0.913 |
C2N-NR/H2 C2N-NR:Mn/H2 | − 0.093 − 0.194 | + 0.874 − 0.002 | 0 4.833 | 0 − 0.035 |
C2N-NR/H2O C2N-NR:Mn/H2O | − 0.059 − 0.188 | − 0.015 − 0.021 | 0 4.949 | 0 + 0.081 |
C2N-NR/H2S C2N-NR:Mn/H2S | − 0.083 − 0.129 | − 0.006 − 0.016 | 0 4.967 | 0 + 0.099 |
C2N-NR/N2 C2N-NR:Mn/N2 | − 0.213 − 0.123 | − 0.014 − 0.018 | 0 4.841 | 0 − 0.027 |
C2N-NR/O2 C2N-NR:Mn/O2 | − 0.118 − 1.564 | − 0.020 − 0.779 | 2.047 3.587 | 0 − 1.011 |
