Reversible lewisite adsorption/desorption on the transition metal doped graphene: First-principle calculations

doi:10.21203/rs.3.rs-2471073/v1

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Reversible lewisite adsorption/desorption on the transition metal doped graphene: First-principle calculations

https://doi.org/10.21203/rs.3.rs-2471073/v1

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published 16 May, 2023

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Arsenical compound lewisite was developed to be a potent chemical warfare agent in the blister agent class and was abandoned in the war areas. Exposure to lewisite can cause serious damage to human’s skin, eyes and respiratory tract. Therefore, it is essential for scientific researchers to design materials that can detect and remove the abandoned lewisite efficiently. In the present work, the potential of transition metals doped (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn) graphene (TM/G) to eliminate lewisite is investigated by the first-principles calculations based on density functional theory. The adsorption geometry, adsorption energy, charge transfer, density of states and UV spectra of adsorption system of lewisite on TM/G (L@TM/G)are calculated and analyzed. Computational results demonstrate that there is a strong chemical interaction between TM/G substrate and lewisite molecule. More importantly, the adsorption of lewisite on TM/G can be regulated by introducing an electric field with proper direction and intensity, and therefore the reversible adsorption/desorption can be achieved. In addition, the electronic and optical properties of TM/G change significantly after lewisite adsorption, making TM/G promising to detect lewisite agent. The work predicts that TM/G is a potential sensor and renewable adsorbent for lewisite.

In recent years, the environmental pollution and human injury caused by harmful gases (such as lewisite, sarin and soman agent) has attracted great attention[1–4]. Lewisite is a colorless oily liquid, which was usually used in the wars[5, 6]. Human body appears symptoms of skin swelling and ulceration after contacting volatile lewisite gas. Exploring effective and sensitive materials to remove and detect lewisite is an imperative task for researchers[3, 4, 15].

Previous studies have shown that low dimensional carbon materials can be used as adsorbents and sensors[7–11]. Graphene has attracted the attention of many scientists due to its unique two-dimensional crystal structure and extraordinary properties, since it was first discovered in experiments in 2004[12]. The interaction between adsorbates and intrinsic graphene sheets is usually weak physical adsorption. Therefore, a large amount of research works have been dedicated to the possibility of controlling and changing the properties of this fascinating material[13–15].It has been confirmed experimentally and theoretically that the structure of graphene can be changed by various structural modification and the intrinsic properties of graphene can be changed accordingly[16–23]. The modified carbon nanomaterials show different optical and electronic properties, and therefore have more diverse applications. Experiments and theoretical works have shown that atom substitution or doping is a simple and convenient way to modify the structure and properties of graphene[24–31]. Many reports proved that transition metal doping in intrinsic graphene can change certain properties of intrinsic graphene, and thus can enhance the binding ability of graphene with gas[32, 33]. In addition, a series of changes physical and chemical properties change under the external electric field. Therefore, external electric field can be used as an effective means of tuning material properties for specific purpose[34, 35]. Electric field has many advantages, such as simplicity of use and high controllability, so they have been adopted by many scientists. It was also reported that adding proper electric field to the adsorption structure can achieve the adsorption/release of molecules on TM/G[36–38].

In the present work, the adsorption capability of transition metal atoms doped graphene (TM/G) for lewisite is investigated to reveal their potential to remove lewisite by using density functional theory (DFT) computations. Adsorption property of lewisite on TM/G under external electric field is also studied to evaluate the recycle and reuse feasibility of the substrate. The results provide a theoretical basis for the practical application of TM/G technology in the sustainable removal of toxic lewisite.

Geometry optimization, energy, vibrational frequencies, and electronic properties are carried out for TM/G sing the DMol³ module in Materials Studio[34].The generalized gradient approximation (GGA) function of Perdew Burk Ernzehof (PBE) is adopted in this work, partly because the bond energy will be overestimated by the local density approximation (LDA) while the bond length and energy gap will be underestimated[39–42]. In addition, the PBE method is widely used in adsorption studies, involving the adsorption of doped graphene by small gas molecules[21, 33, 43–45].In order to measure the interaction between the adsorbate and TM/G materials, an all electron double numerical basis set (DNP) of the polarization function is used in this work[33]. The Monkhorst-Pack k-point grid of 3×3×1 is adopted for the Brillouin zone integration. In the direction perpendicular to the graphene surface, we set the cells to lengthen to 20Å in the direction perpendicular to the graphene surface to avoid interference. Each simulated system consists of a 5×5 graphene supercell (50 C atoms) with one transition metal atom substitutes a C atom. In the calculation, the atomic force is set to smaller than 0.002 Ha/Å and the displacement is set to smaller than0.005Å. All geometrically configured configurations are not restricted. The total energy of convergence threshold is 10^− 6a.u..

Here, the adsorption energy (E_ads)is defined as:

E_ads = E_L@TM/G - (E_TM/G+ E_L),

Where E_L is the energy of the lewisite molecule, E_TM/G is the energy of TM/G and E_L@TM/G represent the energy of lewisite adsorption on TM/G sheet.

The adsorption energy (E^F_ads) between lewisite agent and Fe/G in the presence of electric field is defined as follows:

E^F_ads= E^F_L@TM/G - (E^F_TM/G + E^F_L)

Here, the superscript “F” expresses the external electric field condition.

The optical properties are calculated in the CASTEP coding system, again using density functional theory[46]. We define the energy as 1×10^− 5 eV/atom, the stress as 0.05 GPa, the magnitude of the force as 0.03 eV/Å, and the displacement convergence value as 0.001 Å. In the calculation process, a standard conservation pseudo potential [47–49] is set, and the energy cut-off value is set as 380 eV. The Monkhorst package scheme in reciprocal space is used to sample the Brillouin region at 3×3×1K-points[50].

3.1 Geometry and energy

The stability of the TM/Gs is firstly evaluated by calculating the doping energies of Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu- and Zn-doped graphene, which are − 8.421eV, -9.632 eV, -8.073eV, -7.332 eV, -6.722 eV, -8.216eV, -8.329eV, -7.463eV, -4.112eV and − 2.441 eV, respectively. The results mean that these transition metal atoms can replace a carbon atom and be stably doped into graphene. All TM/G systems have similar optimized structures, and the Fe/G is showed as an example in Fig. 1. The optimized structural parameters(listed in Table 1) agree with the data reported by Zhang et al.[50].The pristine graphene is planar, with sp² hybridization for each carbon atom. However, the planar symmetry is broken when transition metal atoms are introduced and doped into graphene. As we know, the radius of the carbon atom is much smaller than that of transition metal atom, and therefore the transition metal atom and the neighboring carbon atoms swell out and the graphene activity is increased due to the conjugation destruction.

In order to find out the most stable structure of L@TM/G, different initial adsorption geometries are considered as shown in Fig. 2. The detailed results of optimized structures of L@TM/G are shown in Figure S1.Table 1 and Table S1 show the optimized structure (A-D) of L@TM/G and the corresponding binding energy E_ads. From Table 1 and Table S1, the average values of TM-C bond length become longer after the lewisite adsorption on TM/G, which is caused by the interaction between lewisite molecule and TM atom. The high adsorption energy values between lewisite and TM/G sheets demonstrate that TM/G can effectively capture lewisite molecule. Therefore, all the TM/G can be used to remove the abandoned lewisite in the environment. For Co/G, the D adsorption configuration is the most stable, while other TM/Gs tend to form A configuration when adsorbing lewisite molecule. The most stable structures of all L@TM/G systems are chosen in the following discussion, unless otherwise stated. Among all the adsorption systems, L@Cr/G(A), L@Mn/G(A) and L@Fe/G(A) show the largest adsorption energy of -2.179 eV, -2.326 eV and − 2.024 eV, respectively. Considering the excellent stability, the strong adsorption for lewisite and the low price of Fe/G, the adsorption property of L@Fe/G (A is omitted for simplicity) are discussed as a major example in the study.

3.2 Charge transfer analysis

In this section, the Hirshfeld charge is used for the charge transfer analysis. From Table 1, all the TM atoms obtain electrons when bonding with lewisite. Lewisite molecule in L@Sc/G(A), L@Ti/G(A), L@Fe/G(A), L@Cu/G(A) and L@Zn/G(A) shows electron loss state after adsorption on TM/G and acts as electron donator in the adsorption structure. However, lewisite molecule in other L@TM/Gs shows the electron accepting property after interacting with TM/Gs. The analysis exhibits considerable electrons transfer between TM/G and lewisite, indicating a chemical interaction between lewisite molecule and TM/G. Figure 3(a) exhibits that doping Fe atoms changes the electronic properties of graphene especially the carbon atoms surrounding the Fe atoms. It can also found that charge transfers between lewisite and Fe/G in Fig. 3(b). The obvious electron transfer from C = C bond of lewisite to the Fe/G demonstrates a strong interaction between TM atom and the lewisite which can also be explained by the large adsorption energy. The change of electron distribution on Fe/G caused by lewisite adsorption will also lead to the change of electronic properties of Fe/G, and this will be discussed in the following discussion.

Table 1

The adsorption energies (E_ads) of all the L@TM/G systems, the average distance between the metal atom and the adjacent carbon atom (TM-C) before and after the adsorption of lewisite molecule on TM/G and atomic charges.
Species	Bond	Bond length(Å)		Q_L(e)	Q_TM(e)		Q_C2+C3+C4(e)		E_ads(eV)
Species	Bond	before	after	Q_L(e)	before	after	before	after	E_ads(eV)
L@Sc/G(A)	Sc-C	2.072	1.803	0.091	0.603	0.411	-0.412	-0.380	-1.216
L@Ti/G(A)	Ti-C	1.932	1.958	0.040	0.568	0.373	-0.392	-0.371	-1.315
L@V/G(A)	V-C	1.869	1.897	-0.103	0.475	0.301	-0.335	-0.2943	-1.826
L@Cr/G(A)	Cr-C	1.822	1.850	-0.174	0.530	0.429	-0.366	-0.3155	-2.179
L@Mn/G(A)	Mn-C	1.806	1.814	-0.039	0.317	0.159	-0.219	-0.180	-2.326
L@Fe/G(A)	Fe-C	1.800	1.802	0.038	0.118	0.014	-0.167	-0.020	-2.024
L@Co/G(D)	Co-C	1.805	1.807	-0.138	0.204	0.107	-0.135	-0.103	-1.639
L@Ni/G(A)	Ni-C	1.819	1.838	-0.122	0.207	0.094	-0.111	-0.069	-1.451
L@Cu/G(A)	Cu-C	1.840	1.946	0.027	0.355	0.314	-0.245	-0.189	-1.652
L@Zn/G(A)	Zn-C	1.918	1.942	0.007	0.336	0.265	-0.272	-0.249	-1.224

3.3 Electronic and optical properties analysis

The electronic property of the adsorption system is calculated to further analyze the interaction between lewisite and TM/G sheet. From Fig. 4 (a) and (b), spin-up and spin-down peaks are asymmetric near the Fermi energy levels due to the hybridization between the 3d orbital of Fe atom and the 2p orbital of graphene. As shown in Fig. 4(c), the DOS peaks around the Fermi level change to some extent compared with Fig. 4(a), corresponding to the interaction between lewisite and Fe/G. The spin-up and spin-down peaks are still asymmetry for the L@Fe/G, and the spin polarization can also be found. By comparing Fig. 4(d) with 4(b), it can be seen that the 3d orbital of Fe and the 2p orbital of C in graphene maintain obvious resonance near the Fermi energy level, indicating that the C-Fe chemical bond remains stable. In addition, there is also resonance between Fe 3d and 4s orbitals and C 2p bands, which indicates that there is chemical interaction between the Fe atom and lewisite molecule. The DOS of other adsorption systems are shown in Figure S2. In summary, the interaction between lewisite and Fe/G can be confirmed by adsorption energy, bond length, charge analysis, and DOS as well.

Figure 5 shows the UV absorption spectra of Fe/G before and after adsorbing lewisite. It is found that the UV adsorption spectrum of Fe/G change greatly after interaction with lewisite molecule. Two obvious peaks at 320nm and 447 nm can be found for the Fe/G substrate. When lewisite is captured, they show a blue-shift to 285nm and 378nm, respectively. In addition, the obvious changes at 156 nm in the spectrum can be observed after lewisite adsorption. Figure S3 shows UV absorption spectra of other substrates before and after adsorbing lewisite. The observable UV spectra changes would be useful for TM/G to detect the volatile lewisite gas in the environment.

3.4 Effect of external electric field on lewisite adsorption on TM/G

In this section, the adsorption property of L@TM/G under the external electric field is investigated to reveal if rapid regeneration of substrate can be achieved. Computations show that applying electric field perpendicular to TM/G material substrate can greatly affect the electron transfer between lewisite and TM/G, and thus the adsorption energy also changes significantly. Here, the vertical electric field directing from lewisite to TM/G is defined as negative, and the opposite direction is defined as positive. The geometries of lewisite, TM/G and L@TM/G are optimized under the electric field from zero to -0.008 a.u. with the step size of 0.002 a.u..

Figure 6 shows the adsorption energy curve of L@Fe/G as the function of electric field intensity. The distance between lewisite and Fe/G is 2.055 Å in the absence of electric field, and the bond is lengthened to 2.070 Å under − 0.008 a.u. electric field. This indicates that the interaction between the lewisite and Fe/G may be weakened by applying an external negative electric field. It has been previously reported that when the adsorption energy is stronger than − 0.5 eV, the interaction between the adsorbate and substrate is a kind of chemical adsorption[51]. From Fig. 6, the adsorption energy decreased sharply from the chemisorption state of -2.024 eV to the repulsion state of 0.153 eV. This demonstrates that electric field with proper direction and strength can be used as a convenient measure to achieve the lewisite release and the substrate regeneration.

L@Fe/G is taken as an example to reveal desorption process and the reversible adsorption/desorption mechanism is depicted in Fig. 7. The total energy of free lewisite and Fe/G sheet without electric field is defined as zero (structure a). Structure b is the configuration of the optimized adsorption structure of L@Fe/G and the adsorption energy is -2.024eV. In this case, the adsorption of lewisite on Fe/G is chemisorption. When the − 0.006 a.u. electric field is subsequently added to (b), the structure has no change in a very short time. Therefore, state b and c have same structure but different energy. The relative energy of structure c is -2.089 eV without geometry relaxation, with the adsorption energy of -0.648 eV. After structure relaxation to a stable structure, the system reaches the most stable state (d) when the relative energy is -2.149 eV and the adsorption energy is only − 0.421eV. The interaction between lewisite and Fe/G changes to weak physical adsorption, and lewisite cannot be stably adsorbed on the graphene sheet. When − 0.008a.u.electric field is added to the adsorption system, the interaction is further weakened and the adsorption energy turns to 0.153 eV (Fig. 6). That is to say the interaction between the lewisite and Fe/G turns to weak repulsion when the electric field intensity reaches to -0.008 a.u.. Due to weak physical adsorption or electrostatic repulsion, the lewisite molecule is likely to detach from the Fe/G surface and the recovery and reuse of adsorbent can be achieved when the negative electric field intensity is more than 0.006 a.u..

In summary, TM-doped graphene is used as a substrate for controllable adsorption and detection of lewisite in this study. The adsorption structures and energies, charge density difference, UV spectrum and density of states are also calculated to study the adsorption property of lewisite on TM/G. According to the computational results, the transition metal atoms can be doped in graphene stably. The obvious differences of UV spectra of TM/G before and after lewisite adsorption make it a potential sensor for volatile lewisite. More important, introducing or withdrawing electric field can control the adsorption and desorption of lewisite on TM/G and accomplish the regeneration of the adsorbent. Taking Fe/G as an example, the adsorption energy of lewisite on graphene is -2.024eV without applying electric filed. When an electric field of -0.008 a.u. is introduced, however, the strong interaction between lewisite and Fe/G is changed to electrostatic repulsion and lewisite is released from the substrate. Lewisite can be adsorbed or desorbed on TM/G by controlling the direction and intensity of electric field. Our work proves that TM/G can effectively detect and remove lewisite with high stability and convenient recyclability.

Ethical approval This declaration is not applicable.

Competing interests The authors declare that they have no known competing fnancial interests or personal relationships that could have appeared to infuence the work reported in this paper.

Authors' contributions Zhenhua Liu wrote the main manuscript text and prepared all the figures. Dr. Huiling Liu, and Dr. Haitao Wang took part in the discussion of the results. Dr. Hao Sun provided the whole supervision. All the authors reviewed the manuscript.

Funding This research was supported by National Natural Science Foundation of China (No: 22279014, 21876202 and 21177158).

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You are reading this latest preprint version

Reversible lewisite adsorption/desorption on the transition metal doped graphene: First-principle calculations

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Journal Publication

Version 1

Abstract

Figures

1 Introduction

2 Theoretical Methods

3 Results And Discussion

3.1 Geometry and energy

3.2 Charge transfer analysis

3.3 Electronic and optical properties analysis

3.4 Effect of external electric field on lewisite adsorption on TM/G

4 Conclusions

Declarations

References

Additional Declarations

Supplementary Files

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