Correction: Two-dimensional nitrides as highly efficient potential candidates for CO₂ capture and activation

Abstract

Correction for ‘Two-dimensional nitrides as highly efficient potential candidates for CO₂ capture and activation’ by Raul Morales-Salvador et al., Phys. Chem. Chem. Phys., 2018, 20, 17117–17124.

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The authors would like to correct errors associated with the reported PBE calculations. Due to a problem in the backup of some of the output files, the reported PBE results for the clean surfaces do not correspond to the fully relaxed structure. Once the proper energies are used, the E_ads (PBE) values become on average 0.34 eV larger thus favoring adsorption. This implies that E_ads (PBE-D3) values are larger than PBE ones by 0.30 eV and not 0.7–1.0 eV as reported in Phys. Chem. Chem. Phys., 2018, 20, 17117–17124. As a consequence, desorption temperatures predicted by the PBE calculations need to be corrected becoming higher.

The error found in the set of PBE results does not affect the main conclusion of the manuscript based on the more accurate PBE-D3 method indicating that 2D nitrides are potential materials for the capture and activation of CO₂. Updated versions of Fig. 2 and Tables S1 and S3 are included.

Fig. 2 (a) Calculated rates for desorption and adsorption of CO₂ on Ta₂N and Ti₂N(0001) surfaces. On Ta₂N marked points with T₁–T₆ labels show how desorption temperature ranges, in (b), have been obtained. In (a), green, gray and blue colors correspond to adsorption rates on a single site per time unit for a CO₂ partial pressure of 40, 15 × 10³, and 10⁵ Pa, respectively. Black and red lines are desorption rates per site for E_ads obtained from PBE (solid) and PBE-D3 (dashed) calculations. In (b), green, gray, and blue bars belong to desorption temperature ranges for CO₂ partial pressures of 40, 15 × 10³, and 10⁵ Pa, respectively.

Table 1 Adsorption energy (in eV) of CO₂ molecule on MXene carbides at PBE and PBE-D3 levels on the adsorption sites described in Fig 1. Bond lengths δ(CO) and δ(MO) are given in Å, as well as the CO₂ molecular angle, α(OCO), in degrees. The Bader charge analysis, ΔQ, is given in e and corresponds to charge difference between the adsorbed and isolated CO₂ molecule

MXene	Level	E ads	δ(MO)	δ(CO)	α(OCO)	ΔQ
a ZPE corrected as above stated.
η^1-CO2-μ^2-CB
Cr2N	PBE	−0.98	2.10 (×2)	1.26 (×2)	136.8	−0.89
	PBE-D3	−1.30	2.10 (×2)	1.26 (×2)	136.8	−0.90
Hf2N	PBE	−2.16	2.18 (×2)	1.29 (×2)	130.1	−1.47
	PBE-D3	−2.29	2.18 (×2)	1.29 (×2)	129.9	−1.47
Nb2N	PBE	−1.42	2.24 (×2)	1.27 (×2)	132.6	−1.11
	PBE-D3	−1.73	2.23 (×2)	1.27 (×2)	132.4	−1.12
Ta2N	PBE	−1.62	2.16 (×2)	1.28 (×2)	132.4	−1.20
	PBE-D3	−1.90	2.16 (×2)	1.28 (×2)	132.4	−1.21
V2N	PBE	−1.39	2.11 (×2)	1.27 (×2)	134.6	−1.08
	PBE-D3	−1.67	2.10 (×2)	1.27 (×2)	134.6	−1.08
Mo2N	PBE	−0.98	2.24 (×2)	1.26 (×2)	136.2	−1.06
	PBE-D3	−1.33	2.23 (×2)	1.26 (×2)	136.2	−1.06
W2N	PBE	−0.76	2.22 (×2)	1.26 (×2)	136.8	−0.86
	PBE-D3	−1.21	2.22 (×2)	1.26 (×2)	136.7	−0.86
η^2-CO2-μ^3-CMOB
Nb2N	PBE	−1.38	2.40;2.39	1.26;1.33	130.8	−1.35
	PBE-D3	−1.69	2.39 (×2)	1.26;1.33	130.9	−1.35
V2N	PBE	−1.36	2.25;2.24	1.26;1.32	133.1	−1.30
	PBE-D3	−1.65	2.23;2.25	1.26;1.32	133.1	−1.30
Mo2N	PBE	−0.68	2.36;2.36	1.26;1.30	134.7	−1.39
	PBE-D3	−1.03	2.35;.2.36	1.26;1.30	134.7	−1.39
η^2-CO2-μ^3-CNOB
Cr2N	PBE	−0.88	2.22;2.18	1.25;1.31	135.0	−1.12
	PBE-D3	−1.21	2.22;2.17	1.25;1.31	135.0	−1.14
Nb2N	PBE	−1.18	2.39;2.36	1.26;1.33	132.1	−1.34
	PBE-D3	−1.50	2.39;2.36	1.26;1.33	132.2	−1.35
V2N	PBE	−1.21	2.26;2.21	1.26;1.32	133.9	−1.32
	PBE-D3	−1.51	2.25;2.21	1.26;1.33	134.0	−1.32
η^3-CO2-μ^5-CMONON
Zr2N	PBE	−2.72	2.34;2.352.34;2.35	1.36 (×2)	116.2	−1.79
	PBE-D3	−2.83	2.34;2.352.34;2.35	1.36;1.37	116.2	−1.80
Hf2N	PBE	−2.82	2.32;2.33	1.35;1.44	114.0	-2.02
	PBE-D3	−2.97	2.22;2.33	1.35;1.44	114.0	−2.02
Ti2N	PBE	−2.92	2.23 (×2)	1.40;1.36	115.9	−1.86
	PBE-D3	−3.13	2.23;2.192.23;2.16	1.40;1.36	115.9	−1.87
η^3-CO2-μ^5-CNOMOM
Ta2N	PBE	−1.60	2.00 (×2)	1.38 (×2)	112.8	−1.65
	PBE-D3	−1.89	2.00 (×2)	1.38 (×2)	112.8	−1.65
W2N	PBE	−1.30	2.00 (×2)	1.37 (×2)	114.0	−1.40
	PBE-D3	−1.77	2.00 (×2)	1.37 (×2)	114.0	−1.40
Ti2N	PBE	−2.92	2.20;2.14(×2)	1.39;1.40	115.3	−1.94
	PBE-D3	−3.13	2.20;2.13(×2)	1.39;1.40	115.2	−1.94
η^2-CO2-μ^4-OBOB
Ta2N	PBE	−0.30	2.10;2.30(×2)	1.39 (×2)	106.8	−1.62
	PBE-D3	−0.61	2.10;2.31(×2)	1.39 (×2)	106.8	−1.63
η^3-CO2-μ^4-CBOBOB
Mo2N	PBE	−0.98	2.22;2.282.19;2.31	1.38;1.36	111.2	−1.81
	PBE-D3	−1.34	2.22;2.282.19;2.31	1.38;1.36	111.2	−1.82
Cr2N	PBE	−1.08	2.09;1.982.05;2.25	1.39;1.29	121.3	−1.27
	PBE-D3	−1.44	2.08;1.972.05,2.25	1.39;1.29	121.3	−1.28
η^3-CO2-μ^4-CMOMOB
W2N	PBE	−2.20	2.17;2.04	1.33;1.39	116.5	−1.41
	PBE-D3	−2.59	2.17;2.04	1.33;1.39	116.5	−1.41

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Table 2 Desorption temperature range ([PBE]–[PBE-D3]) for CO₂ partial pressure ranges for CO₂ partial pressures of 40, 15 × 10³, and 10⁵ Pa, which stand for air, exhaust, and desorption situations, respectively. All temperature values are given in K

MXene	Temperature range
	Air	Exhaust	Desorption
η^1-CO2-μ^2-CB
Cr2N	415–548	529–704	581–776
Hf2N	946–1004	1237–1316	1373–1463
Nb2N	607–741	782–958	864–1060
Ta2N	669–784	853–1004	937–1104
V2N	594–715	765–924	844–1023
Mo2N	412–559	526–718	577–791
W2N	314–498	395–634	433–696
η^2-CO2-μ^3-CMOB
Nb2N	591–726	763–938	842–1037
V2N	603–730	786–952	871–1057
Mo2N	302–453	389–586	428–648
η^2-CO2-μ^3-CNOB
Cr2N	383–523	489–672	538–741
Nb2N	517–650	666–843	736–934
V2N	535-661	692–859	764–949
η^3-CO2-μ^5-CMONON
Zr2N	1150–1199	1484–1549	1639–1712
Hf2N	1138–1261	1449–1631	1591–1804
Ti2N	1239–1338	1603–1735	1772–1921
η^3-CO2-μ^5-CNOMOM
Ta2N	646–761	815–962	890–1053
W2N	512–697	641–877	697–956
Ti2N	1239–1339	1603–1736	1773–1922
η^2-CO2-μ^4-OBOB
Ta2N	152–276	191–344	205–377
η^3-CO2-μ^4-CBOBOB
Mo2N	408–531	515–669	563–729
Cr2N	444–579	560–734	611–803
η^3-CO2-μ^4-CMOMOB
W2N	872–1029	1102–1305	1205–1430

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The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers.

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