无机材料学报 ›› 2024, Vol. 39 ›› Issue (5): 561-568.DOI: 10.15541/jim20230433
• 研究快报 • 上一篇
收稿日期:
2023-09-21
修回日期:
2023-11-22
出版日期:
2024-05-20
网络出版日期:
2024-01-31
通讯作者:
宋二红, 副研究员 E-mail: ehsong@mail.sic.ac.cn;作者简介:
李红兰(1983-), 女, 博士研究生. E-mail: openfoam@just.edu.cn
基金资助:
LI Honglan1(), ZHANG Junmiao1, SONG Erhong2(
), YANG Xinglin1(
)
Received:
2023-09-21
Revised:
2023-11-22
Published:
2024-05-20
Online:
2024-01-31
Contact:
SONG Erhong, associate professor. E-mail: ehsong@mail.sic.ac.cn;About author:
LI Honglan (1983-), female, PhD candidate. E-mail: openfoam@just.edu.cn
Supported by:
摘要:
工业界普遍采用Haber-Bosch方法在高温(400~600 ℃)和高压(150~300 atm, 1 atm= 0.101325 MPa)条件下催化氮气裂解和加氢而合成氨气(NH3), 这不仅消耗大量能源, 也给环境造成很大污染。为改变这种状况, 探索常温常压条件下合成NH3的全新途径已成为研究热点。电催化还原N2合成NH3是尚待探索的重点方向之一。本研究利用密度泛函理论计算, 探讨了过渡金属元素(如Fe, Nb, Mo, W, Ru)和非金属元素(如B, P, S)共掺杂石墨烯作为该方向催化剂的可行性。结果表明, Mo和S(Mo/S)共掺杂石墨烯在NH3合成中具有极低的电极电势(仅为0.47 V), 其速率控制步骤涉及的中间产物为*NNH。NH3合成电势比析氢反应的电势(0.51 V)低, 说明N2还原制备NH3具有选择性。经从头算的分子动力学计算验证, Mo/S共掺杂石墨烯体系在室温下具有良好的热力学稳定性。电子结构分析进一步揭示, 过渡金属电子转移能力对高效N2电催化还原活性具有关键影响, 可通过调控非金属元素对过渡金属周边配位环境的影响, 优化过渡金属中心的电子结构, 从而提高催化性能。
中图分类号:
李红兰, 张俊苗, 宋二红, 杨兴林. Mo/S共掺杂的石墨烯用于合成氨: 密度泛函理论研究[J]. 无机材料学报, 2024, 39(5): 561-568.
LI Honglan, ZHANG Junmiao, SONG Erhong, YANG Xinglin. Mo/S Co-doped Graphene for Ammonia Synthesis: a Density Functional Theory Study[J]. Journal of Inorganic Materials, 2024, 39(5): 561-568.
Fig. 1 Structure, optimized lengths, binding energy and partial density of states (PDOS)of TMX (a) Atomic structure diagram of TMX doped graphene; (b) Optimized lengths, lTMB, of the TM-X bonds; (c) Binding energy, Eb(TMX), of TMX doped graphene; (d) PDOS between the d band of Mo and the p band of X for MoX doped graphene; Colorful figures are available on website
Fig. 2 Adsorption behavior of the nitrogen molecule on graphene (a) Schematic diagram of N2 adsorption structures; (b) Difference in the adsorption free energy of N2 and H, ΔΔGads= Gads(*N2)-Gads(*H), as a function of Gads(*N2); (c) PDOS between the d band of Mo and the p band of N2 for MoB, MoP, and MoS doped graphene; (d) Charge, QN2, and bond length, lN2, of the N2 adsorbate; Colorful figures are available on website
Fig. 3 Free energy and plotting UL(NRR) vs UL(HER) of the catalysts (a, b) Free energy profiles for NRR of MoS doped graphene via (a) distal pathway and (b) alternating pathway; (c) Free energy profiles for HER of WS, WP, MoS, MoP, and NbB doped graphene; (d) Comparison between limiting potential of NRR and reduction potential of HER; Colorful figures are available on website
Fig. 4 Variation of Mulliken charge and energy of the catalysts (a-c) Mulliken charge variation of (a) MoB, (b) MoP, and (c) MoS via the distal pathway; (d) Variation of temperature and energy of MoS during the AIMD simulation
QTM | QX | ɛd | |||||||
---|---|---|---|---|---|---|---|---|---|
B | P | S | B | P | S | B | P | S | |
Fe | -0.133 | -0.015 | 0.061 | 0.172 | 0.427 | -0.100 | -1.007 | -1.330 | -1.383 |
Nb | 0.566 | 0.486 | 0.628 | 0.123 | 0.437 | -0.147 | -1.489 | -2.475 | -2.157 |
Mo | 0.234 | 0.147 | 0.267 | 0.188 | 0.479 | -0.107 | -1.556 | -1.930 | -1.820 |
Ru | -0.187 | -0.207 | -0.032 | 0.315 | 0.721 | -0.046 | -1.632 | -2.078 | -1.787 |
W | 0.247 | 0.137 | 0.265 | 0.189 | 0.482 | -0.108 | -1.669 | -2.135 | -1.915 |
Table S1 Mulliken charge Q (in e) of TM and X and the d band center ɛd (in eV) of TM in TMX-doped graphene
QTM | QX | ɛd | |||||||
---|---|---|---|---|---|---|---|---|---|
B | P | S | B | P | S | B | P | S | |
Fe | -0.133 | -0.015 | 0.061 | 0.172 | 0.427 | -0.100 | -1.007 | -1.330 | -1.383 |
Nb | 0.566 | 0.486 | 0.628 | 0.123 | 0.437 | -0.147 | -1.489 | -2.475 | -2.157 |
Mo | 0.234 | 0.147 | 0.267 | 0.188 | 0.479 | -0.107 | -1.556 | -1.930 | -1.820 |
Ru | -0.187 | -0.207 | -0.032 | 0.315 | 0.721 | -0.046 | -1.632 | -2.078 | -1.787 |
W | 0.247 | 0.137 | 0.265 | 0.189 | 0.482 | -0.108 | -1.669 | -2.135 | -1.915 |
B | P | S | |||||||
---|---|---|---|---|---|---|---|---|---|
Eb | Eint | Edef | Eb | Eint | Edef | Eb | Eint | Edef | |
Fe | -6.46 | -8.69 | 2.23 | -6.26 | -7.49 | 1.23 | -5.35 | -6.58 | 1.23 |
Nb | -5.19 | -8.06 | 2.86 | -5.69 | -8.42 | 2.73 | -4.44 | -7.36 | 2.92 |
Mo | -6.71 | -9.83 | 3.12 | -6.95 | -9.95 | 2.99 | -5.80 | -8.89 | 3.09 |
Ru | -7.99 | -10.09 | 2.09 | -7.76 | -9.40 | 1.64 | -6.36 | -7.94 | 1.58 |
W | -5.67 | -9.04 | 3.37 | -5.71 | -8.96 | 3.26 | -4.52 | -7.89 | 3.37 |
Table S2 Binding energy Eb(TMX) (in eV), interaction energy Eint (in eV) and deformation energy Edef (in eV)
B | P | S | |||||||
---|---|---|---|---|---|---|---|---|---|
Eb | Eint | Edef | Eb | Eint | Edef | Eb | Eint | Edef | |
Fe | -6.46 | -8.69 | 2.23 | -6.26 | -7.49 | 1.23 | -5.35 | -6.58 | 1.23 |
Nb | -5.19 | -8.06 | 2.86 | -5.69 | -8.42 | 2.73 | -4.44 | -7.36 | 2.92 |
Mo | -6.71 | -9.83 | 3.12 | -6.95 | -9.95 | 2.99 | -5.80 | -8.89 | 3.09 |
Ru | -7.99 | -10.09 | 2.09 | -7.76 | -9.40 | 1.64 | -6.36 | -7.94 | 1.58 |
W | -5.67 | -9.04 | 3.37 | -5.71 | -8.96 | 3.26 | -4.52 | -7.89 | 3.37 |
System | Pathway | Gads(N2) | ΔG1 | ΔG2 | ΔG3 | ΔG4 | ΔG5 | ΔG6 | Gads(H) | UL(NRR) | UL(HER) |
---|---|---|---|---|---|---|---|---|---|---|---|
FeB | Distal | -0.45 | 0.27 | -0.36 | 1.11 | -2.22 | -0.74 | 0.46 | -0.38 | 0.81 | 0.38 |
Alternating | -0.45 | 0.27 | 0.81 | -1.38 | 0.58 | -2.23 | 0.46 | ||||
FeP | Distal | -0.57 | 0.98 | -0.35 | 0.60 | -0.84 | -1.28 | -0.88 | 0.03 | 0.98 | 0.03 |
Alternating | -0.57 | 0.98 | 0.15 | 2.42 | -0.32 | -4.12 | -0.88 | ||||
FeS | Distal | -0.46 | 0.82 | -0.25 | 0.67 | -0.91 | -1.36 | -0.76 | -0.06 | 0.82 | 0.06 |
Alternating | -0.46 | 0.82 | 0.17 | -0.52 | -0.35 | -1.16 | -0.76 | ||||
NbB | Distal | -0.15 | -1.99 | -0.15 | 0.54 | -1.63 | -1.21 | -0.53 | 0.15 | 0.54 | 0.15 |
Alternating | -0.15 | -1.99 | -0.07 | -0.59 | -0.44 | -1.36 | -0.53 | ||||
NbP | Distal | -0.20 | -2.00 | 2.41 | 0.57 | -1.62 | -0.81 | -0.54 | 0.15 | 2.41 | 0.15 |
Alternating | -0.20 | -2.00 | 3.02 | -0.75 | -0.11 | -1.63 | -0.54 | ||||
NbS | Distal | -0.31 | 0.74 | -0.50 | 0.39 | -1.47 | -0.78 | -0.42 | -0.16 | 0.74 | 0.16 |
Alternating | -0.31 | 0.74 | 0.16 | -0.69 | -0.08 | -1.74 | -0.42 | ||||
MoB | Distal | -0.69 | 0.85 | -0.39 | 0.01 | -1.01 | -0.80 | -0.60 | -0.29 | 0.85 | 0.29 |
Alternating | -0.69 | 0.85 | -0.04 | -0.56 | -0.31 | -1.28 | -0.60 | ||||
MoP | Distal | -0.67 | 0.49 | -0.24 | -0.41 | -0.58 | -0.65 | -0.45 | -0.42 | 0.49 | 0.42 |
Alternating | -0.67 | 0.49 | 0.35 | -0.79 | 0.03 | -1.46 | -0.45 | ||||
MoS | Distal | -0.69 | 0.47 | -0.22 | -0.54 | -0.42 | -0.67 | -0.33 | -0.51 | 0.47 | 0.51 |
Alternating | -0.69 | 0.47 | 0.51 | -0.90 | 0.14 | -1.59 | -0.33 | ||||
RuB | Distal | -0.27 | 0.76 | 0.20 | -0.47 | 0.14 | -1.22 | -1.00 | 0.14 | 0.76 | 0.14 |
Alternating | -0.27 | 0.76 | 0.52 | -0.63 | -0.37 | -0.88 | -1.00 | ||||
RuP | Distal | -0.34 | 1.26 | -0.09 | 0.05 | -0.53 | -1.33 | -0.92 | 0.43 | 1.26 | 0.43 |
Alternating | -0.34 | 1.26 | 0.02 | -0.19 | -0.76 | -0.97 | -0.92 | ||||
RuS | Distal | -0.58 | 1.38 | -0.55 | 0.32 | -0.48 | -1.36 | -0.99 | -0.23 | 1.38 | 0.23 |
Alternating | -0.58 | 1.38 | -0.24 | -0.20 | -0.70 | -0.92 | -0.99 | ||||
WB | Distal | -0.64 | 0.66 | -0.49 | -0.09 | -1.06 | -0.71 | -0.25 | -0.56 | 0.66 | 0.56 |
Alternating | -0.64 | 0.66 | 0.07 | -0.70 | 0.12 | -1.84 | -0.25 | ||||
WP | Distal | -0.79 | 0.32 | -0.45 | -0.35 | -0.80 | -0.45 | -0.10 | -0.84 | 0.32 | 0.84 |
Alternating | -0.79 | 0.32 | 0.46 | -0.84 | 0.34 | -2.01 | -0.10 | ||||
WS | Distal | -0.78 | 0.22 | -0.33 | -0.59 | -0.62 | -0.45 | 0.11 | -0.95 | 0.22 | 0.95 |
Alternating | -0.78 | 0.22 | 0.77 | -1.07 | 0.47 | -2.15 | 0.11 |
Table S3 Free energy changes of protonation steps ΔGi (i = 1,2, …, 6). Gads(N2) and Gads(H) are the free energy (in eV) of nitrogen and hydrogen adsorption, respectively. UL(NRR) and UL(HER) are the limiting potentials (in V) of the nitrogen reduction reaction (NRR) and hydrogen evolution reaction (HER), respectively
System | Pathway | Gads(N2) | ΔG1 | ΔG2 | ΔG3 | ΔG4 | ΔG5 | ΔG6 | Gads(H) | UL(NRR) | UL(HER) |
---|---|---|---|---|---|---|---|---|---|---|---|
FeB | Distal | -0.45 | 0.27 | -0.36 | 1.11 | -2.22 | -0.74 | 0.46 | -0.38 | 0.81 | 0.38 |
Alternating | -0.45 | 0.27 | 0.81 | -1.38 | 0.58 | -2.23 | 0.46 | ||||
FeP | Distal | -0.57 | 0.98 | -0.35 | 0.60 | -0.84 | -1.28 | -0.88 | 0.03 | 0.98 | 0.03 |
Alternating | -0.57 | 0.98 | 0.15 | 2.42 | -0.32 | -4.12 | -0.88 | ||||
FeS | Distal | -0.46 | 0.82 | -0.25 | 0.67 | -0.91 | -1.36 | -0.76 | -0.06 | 0.82 | 0.06 |
Alternating | -0.46 | 0.82 | 0.17 | -0.52 | -0.35 | -1.16 | -0.76 | ||||
NbB | Distal | -0.15 | -1.99 | -0.15 | 0.54 | -1.63 | -1.21 | -0.53 | 0.15 | 0.54 | 0.15 |
Alternating | -0.15 | -1.99 | -0.07 | -0.59 | -0.44 | -1.36 | -0.53 | ||||
NbP | Distal | -0.20 | -2.00 | 2.41 | 0.57 | -1.62 | -0.81 | -0.54 | 0.15 | 2.41 | 0.15 |
Alternating | -0.20 | -2.00 | 3.02 | -0.75 | -0.11 | -1.63 | -0.54 | ||||
NbS | Distal | -0.31 | 0.74 | -0.50 | 0.39 | -1.47 | -0.78 | -0.42 | -0.16 | 0.74 | 0.16 |
Alternating | -0.31 | 0.74 | 0.16 | -0.69 | -0.08 | -1.74 | -0.42 | ||||
MoB | Distal | -0.69 | 0.85 | -0.39 | 0.01 | -1.01 | -0.80 | -0.60 | -0.29 | 0.85 | 0.29 |
Alternating | -0.69 | 0.85 | -0.04 | -0.56 | -0.31 | -1.28 | -0.60 | ||||
MoP | Distal | -0.67 | 0.49 | -0.24 | -0.41 | -0.58 | -0.65 | -0.45 | -0.42 | 0.49 | 0.42 |
Alternating | -0.67 | 0.49 | 0.35 | -0.79 | 0.03 | -1.46 | -0.45 | ||||
MoS | Distal | -0.69 | 0.47 | -0.22 | -0.54 | -0.42 | -0.67 | -0.33 | -0.51 | 0.47 | 0.51 |
Alternating | -0.69 | 0.47 | 0.51 | -0.90 | 0.14 | -1.59 | -0.33 | ||||
RuB | Distal | -0.27 | 0.76 | 0.20 | -0.47 | 0.14 | -1.22 | -1.00 | 0.14 | 0.76 | 0.14 |
Alternating | -0.27 | 0.76 | 0.52 | -0.63 | -0.37 | -0.88 | -1.00 | ||||
RuP | Distal | -0.34 | 1.26 | -0.09 | 0.05 | -0.53 | -1.33 | -0.92 | 0.43 | 1.26 | 0.43 |
Alternating | -0.34 | 1.26 | 0.02 | -0.19 | -0.76 | -0.97 | -0.92 | ||||
RuS | Distal | -0.58 | 1.38 | -0.55 | 0.32 | -0.48 | -1.36 | -0.99 | -0.23 | 1.38 | 0.23 |
Alternating | -0.58 | 1.38 | -0.24 | -0.20 | -0.70 | -0.92 | -0.99 | ||||
WB | Distal | -0.64 | 0.66 | -0.49 | -0.09 | -1.06 | -0.71 | -0.25 | -0.56 | 0.66 | 0.56 |
Alternating | -0.64 | 0.66 | 0.07 | -0.70 | 0.12 | -1.84 | -0.25 | ||||
WP | Distal | -0.79 | 0.32 | -0.45 | -0.35 | -0.80 | -0.45 | -0.10 | -0.84 | 0.32 | 0.84 |
Alternating | -0.79 | 0.32 | 0.46 | -0.84 | 0.34 | -2.01 | -0.10 | ||||
WS | Distal | -0.78 | 0.22 | -0.33 | -0.59 | -0.62 | -0.45 | 0.11 | -0.95 | 0.22 | 0.95 |
Alternating | -0.78 | 0.22 | 0.77 | -1.07 | 0.47 | -2.15 | 0.11 |
Fig. S2 Reaction coordinate of N2 splitting catalyzed by MoP doped graphene Right up: structure of initial state (IS); Right middle: structure of transition state (TS); Right down: structure of final state (FS)
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