掺杂、应变对析氢反应催化剂NiP<sub>2</sub>性能的影响

张凤; 廉森; 王明月; 陈雪; 殷继康; 何磊; 潘华卿; 任俊峰; 陈美娜

doi:10.7498/aps.70.20210298

摘要

电解水制氢可以将太阳能、风能等可持续能源中的能量转移到氢气这种高能量密度的清洁能源载体中. NiP₂作为一种具有较高析氢反应(HER)催化活性的廉价催化剂而备受关注. 本文计算了NiP₂(100)表面上氢的吸附能、吉布斯自由能、交换电流密度等属性, 得出其表面上P的top位点是催化活性位点的结论. 并着重分析了掺杂和应变对NiP₂催化活性的影响: 1)基于常见的实验手段能产生的应变范围, 计算了1%和3%的拉伸和压缩应变的影响, 发现在NiP₂上施加1%的压缩应变可以提高其HER催化性能; 2)计算了过渡金属元素及非金属元素(N, C, S)掺杂对NiP₂催化性能的影响, 发现掺杂S可以显著提高P的top位点的HER催化性能, 而过渡金属元素(催化活性: Mn > Mo > W > Co > Cr > Fe > Ni)中Mn的掺杂, 可以将NiP₂非活性位点的催化性能提升到跟活性位点同一个数量级, 从而间接提升NiP₂的催化性能. 本工作揭示了掺杂和应变对HER催化剂性能影响的微观机理, 为设计高性能HER催化剂提供了指导.

关键词:

Abstract

Hydrogen production through electrolyzing water can transfer the energy from solar energy, wind energy and other sustainable energy to hydrogen, a clean energy carrier with high energy density. The NiP₂ has attracted much attention as a cheap electrocatalyst with high catalytic performance for hydrogen evolution reaction (HER). In this paper, the adsorption energy, Gibbs free energy and exchange current densities at different sites on NiP₂ (100) surface are calculated. On this basis, the effect of strain and doping on the HER catalytic performance of NiP₂ are studied. By calculation, we find that when H is adsorbed on the top site of P atom on NiP₂ (100) surface, the exchange current density is the closest to the top of volcanic curve, so the top site of P atom on NiP₂ (100) surface is the catalytic active site. The effect of doping and strain on the catalytic performance of NiP₂ are analyzed. 1) According to the range of strain produced by the common experimental technology, the effects of 1% and 3% tensile and compressive strain are calculated. It is found that 1% compressive strain can improve the catalytic performance of NiP₂, while when 3% compressive strain or a 1% or 3% tensile strain is applied, the catalytic performance of NiP₂ is not enhanced. 2) The effects of doping transition metal elements (Co, Fe, Mn, Mo, Cu, W, Cr) and non-metallic elements (N, C, S) on the catalytic performance of NiP₂ are calculated. It is found that doping non-metallic element S can significantly improve the HER catalytic performance of the top site of P atom, while the doping of transition metal elements Mn, Mo, W, Co, Cr, Fe, Cu and non-metallic elements N, C have no effect on this site. The doping of transition metal element (catalytic activity: Mn > Mo > W > Co > Cr > Fe > Ni) Mn can make the catalytic performance of inactive site improved to that of the active site, thus indirectly improving the catalytic performance of NiP₂. Our work reveals the micro mechanism of the effect of doping and strain on the performance of HER electrocatalyst, which provides a new perspective for designing the high performance HER electrocatalyst.

Keywords:

作者及机构信息

山东师范大学物理与电子科学学院, 济南　250358

通信作者: 陈美娜, mnchen@sdnu.edu.cn

基金项目: 国家自然科学基金(批准号: 51602183, 11674197)和山东省自然科学基金(批准号: ZR2014BP003)资助的课题

Authors and contacts

School of Physics and Electronics, Shandong Normal University, Jinan 250358, China

Corresponding author: Chen Mei-Na, mnchen@sdnu.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 51602183, 11674197) and the Shandong Provincial Natural Science Foundation, China (Grant No. ZR2014BP003)

文章全文 : translate this paragraph

参考文献

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施引文献

图 1 (a) NiP₂(100)表面的俯视图和NiP₂(100)表面的不同吸附位点; (b) NiP₂(100)表面的侧视图

Fig. 1. (a) Top view of NiP₂ (100) surface and different adsorption sites on NiP₂ (100) surface; (b) side view of NiP₂ (100) surface.

下载: 全尺寸图片幻灯片

图 2 NiP₂(100)表面不同吸附位点的ΔG, 虚线表示H吸附位点的偏移

Fig. 2. ΔG on different adsorption sites on NiP₂ (100) surface, the dashed line indicates the shift of H adsorption site.

下载: 全尺寸图片幻灯片

图 3 当电荷转移系数α = 0.45(黑色曲线)时, NiP₂(100)表面ΔG与${j_0}$的火山型曲线, 空心符号表示通过吉布斯自由能获得的单个位点的理论交换电流密度

Fig. 3. Volcano plot between ${j_0}$ and ΔG with charge-transfer coefficient α = 0.45 (black solid line) of NiP₂ (100) surface. The hollow symbols represent the theoretical exchange current density of a single site obtained by the value of Gibbs free energy.

下载: 全尺寸图片幻灯片

图 4 (a) 过渡金属和非金属元素掺杂前后H吸附在NiP₂(100)表面位点1(P的top位点)上和掺杂原子上的ΔG; (b) 过渡金属掺杂前后H吸附在NiP₂(100)表面位点2(Ni的top位点)上和掺杂的过渡金属原子上的ΔG; (c)掺杂非金属原子前后H分别吸附在NiP₂(100)表面位点1(P的top位点)和掺杂的非金属原子上的ΔG; 虚线表示H吸附位点有所偏移

Fig. 4. (a) ΔG of H adsorbed on site 1 (top site of P atom) of NiP₂ (100) surface before and after doping, (b) ΔG of H adsorbed on site 2 (top site of Ni atom) and top site of doped transition metal atom before and after doping transition metal atom respectively, (c) ΔG of H adsorbed on site 1 (top site of P atom) and top site of doped non-metallic atom on NiP₂ (100) surface before and after doping non-metallic atom respectively. The dashed line indicates the shift of H adsorption site.

下载: 全尺寸图片幻灯片

图 5 NiP₂(100)表面不同应变的ΔG

Fig. 5. ΔG with different strain on NiP₂ (100) surface.

下载: 全尺寸图片幻灯片

表 1 NiP₂(100)表面的不同位点的吸附能ΔE

Table 1. Adsorption energy (ΔE ) of different sites of NiP₂ (100) surface.

位点 ΔE/eV

1 –0.209
2 0.674
3 移动到位点1
4 0.596
5 0.614

下载: 导出CSV

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[2]	Chen M N, Xuan Y, Zhang F, He L, Wang X, Pan H Q, Ren J F, Lin Z J 2020 Int. J. Hydrogen Energy 45 14964 Google Scholar
[3]	Geng C L, Yu X X, Wang P P, Cheng J G, Hong T 2020 J. Eur. Ceram. Soc. 40 3104 Google Scholar
[4]	Zhu Z W, Zhu L, Li J R, Tang J F, Li G, Hsieh Y K, Wang T H, Wang C F 2016 J. Colloid. Interface Sci. 466 28 Google Scholar
[5]	Lin X H, Gossenberger F, Groβ A 2016 Ind. Eng. Chem. Res. 55 11107 Google Scholar
[6]	Lin J, Chen L, Liu T, Xia C R, Chen C S, Zhan Z L 2018 J. Power Sources 374 175 Google Scholar
[7]	Yue J L, Zhou Y N, Shi S Q, Shadike Z, Huang X Q, Luo J, Yang Z Z, Li H, Gu L, Yang X Q, Fu Z W 2015 Reports 5 8810 Google Scholar
[8]	Sun M, Xuan Y, Liu G Y, Liu Y L, Zhang F, Ren J F, Chen M N 2020 J. Magn. Magn. Mater. 504 166670 Google Scholar
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[11]	He L, Xuan Y, Zhang F, Wang X, Pan H Q, Ren J F, Chen M N 2020 Int. J. Hydrogen Energy 46 1096 Google Scholar
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[31]	Wang T T, Guo X S, Zhang J Y, Xiao W, Xi P X, Peng S L, Gao D Q 2019 J. Mater. Chem. A 7 4971 Google Scholar
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[35]	Wu J B, Li P P, Pan Y T, Warren S, Yin X, Yang H 2012 Chem. Soc. Rev. 41 8066 Google Scholar
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[45]	Qu Y J, Pan H, Kwok C T, Wang Z S 2015 Phys. Chem. Chem. Phys. 17 24820 Google Scholar
[46]	Medford A J, Vojvodic A, Hummelshøj J S, Voss J, Abild-Pedersen F, Studt F, Bligaard T, Nilsson A, Nørskov J K 2015 J. Catal. 328 36 Google Scholar
[47]	Zhang Y, Jiao Y, Jaroniec M, Qiao S Z 2014 Angew. Chem. Int. Ed. Engl. 54 52 Google Scholar
[48]	Tsai C, Chan K, Abild-Pedersen F, NøRskov J K 2014 Phys. Chem. Chem. Phys. 16 13156 Google Scholar
[49]	Jiao Y, Zheng Y, Davey K, Qiao S Z 2016 Nat. Energy 1 16130 Google Scholar
[50]	Noerskov J K, Bligaard T, Logadottir A, Kitchin J R, Chen J G, Pandelov S, Stimming U 2005 J. Cheminform 36 e12154 Google Scholar
[51]	Liu X, Zhang L, Zheng Y, Guo Z, Zhu Y M, Chen H J, Li F, Liu P P, Yu B, Wang X W, Liu J, Chen Y 2019 Adv. Sci. 6 1801898 Google Scholar
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[53]	Luo M C, Guo S J 2017 Nat. Rev. Mater. 2 17059 Google Scholar
[54]	Zhu H, Gao G H, Du M L, Zhou J H, Wang K, Wu W B, Chen X, Li Y, Ma P M, Dong W F, Duan F, Chen M Q, Wu G M, Wu J D, Yang H T, Guo S J 2018 Adv. Mater. 30 1707301 Google Scholar
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掺杂、应变对析氢反应催化剂NiP₂性能的影响