In this paper, the reaction process of N2 convert to NH3 catalyzed by Ag (111) surface was obtained through the construction of Ag (111) surface and computational simulation. The charge transfer in the reaction process and the change of N≡N bond length are described. Since the N2 reduction reaction (NRR) usually occurs under alkaline solution conditions, we calculated and described the coexistence of OH* and N2. At the same time, the co-adsorption structure of OH* and N2 at different adsorption sites was studied.
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Galloway JN, Townsend AR, Erisman JW et al (2008) Transformation of the nitrogen cycle: recent trends, questions, and potential solutions. Science 320(5878):889–892
Guo J, Tsega TT, Islam IU et al (2020) Fe doping promoted electrocatalytic N2 reduction reaction of 2H MoS2. Chin Chem Lett 31(9):2487–2490
Jinrong Huo, Ling Fu, Chenxu Zhao et al (2021) Hydrogen generation of ammonia boranehydrolysis catalyzed by Fe22@Co58core-shell structure. Chin Chem Lett. https://doi.org/10.1016/j.cclet.2020.12.059
Guo X, Du H, Qu F et al (2019) Recent progress in electrocatalytic nitrogen reduction. J Mater Chem A 7(8):3531–3543
Zhang X, Kong RM, Du H et al (2018) Highly efficient electrochemical ammonia synthesis via nitrogen reduction reactions on a VN nanowire array under ambient conditions. Chem Commun 54(42):5323–5325
Guo C, Ran J, Vasileff A et al (2018) Rational design of electrocatalysts and photo (electro) catalysts for nitrogen reduction to ammonia (NH 3) under ambient conditions. Energy Environ Sci 11(1):45–56
Wang Y, Li Q, Shi W et al (2020) The application of metal-organic frameworks in electrocatalytic nitrogen reduction. Chin Chem Lett 31(7):1768–1772
Chen H, Zhu X, Huang H et al (2019) Sulfur dots–graphene nanohybrid: a metal-free electrocatalyst for efficient N 2-to-NH 3 fixation under ambient conditions. Chem Commun 55(21):3152–3155
Deng J, Iñiguez JA, Liu C (2018) Electrocatalytic nitrogen reduction at low temperature. Joule 2(5):846–856
Seh ZW, Kibsgaard J, Dickens CF et al (2017) Combining theory and experiment in electrocatalysis: insights into materials design. Science 355(6321)
Kumar RD, Wang Z, Li C et al (2019) Trimetallic PdCuIr with long-spined sea-urchin-like morphology for ambient electroreduction of nitrogen to ammonia. J Mater Chem A 7(7):3190–3196
Jie S, Kong W et al (2020) Recent advances of MXene as promising catalysts for electrochemical nitrogen reduction reaction. Chin Chem Lett 31(04):46–53
Liu HM, Han SH, Zhao Y et al (2018) Surfactant-free atomically ultrathin rhodium nanosheet nanoassemblies for efficient nitrogen electroreduction. J Mater Chem A 6(7):3211–3217
Wang H, Li Y, Li C et al (2019) One-pot synthesis of bi-metallic PdRu tripods as an efficient catalyst for electrocatalytic nitrogen reduction to ammonia. J Mater Chem A 7(2):801–805
Huang H, Xia L, Shi X et al (2018) Ag nanosheets for efficient electrocatalytic N2 fixation to NH3 under ambient conditions. Chem Commun 54(81):11427–11430
Tosoni S, Li C, Schlexer P et al (2017) CO adsorption on graphite-like ZnO bilayers supported on Cu (111), Ag (111), and Au (111) surfaces. J Phys Chem C 121(49):27453–27461
Huš M, Hellman A (2018) Ethylene epoxidation on Ag (100), Ag (110), and Ag (111): a joint ab initio and kinetic Monte Carlo study and comparison with experiments. ACS Catal 9(2):1183–1196
Li H, Chai W, Henkelman G (2019) Selectivity for ethanol partial oxidation: the unique chemistry of single-atom alloy catalysts on Au, Ag, and Cu (111). J Mater Chem A 7(41):23868–23877
Zhao B, Wang GC (2019) Theoretical investigation of propylene epoxidation on Ag (111) by molecular oxygen: Na (K, Cl) effects. J Phys Chem C 123(28):17273–17282
Huang H, Xia L, Shi X et al (2018) Ag nanosheets for efficient electrocatalytic N 2 fixation to NH 3 under ambient conditions. Chem Commun 54(81):11427–11430
Zhang Q, Shen Y, Hou Y et al (2019) Composition-dependent electrochemical activity of Ag-based alloy nanotubes for efficient nitrogen reduction under ambient conditions. Electrochim Acta 321:134691
Li X, Xie H, Mao J (2020) Ag nanoparticles-reduced graphene oxide hybrid: an efficient electrocatalyst for artificial N 2 fixation to NH 3 at ambient conditions. J Mater Sci 55(12):5203–5210
Blöchl PE (1994) Projector augmented-wave method. Phys Rev B 50:17953
Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865
Perdew JP et al (1992) Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation. Phys Rev B 46:6671
Kresse G, Hafner J (1993) Ab initio molecular dynamics for open-shell transition metals. Phys Rev B 48:13115
Kresse G, Furthmüller J (1996) Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 54:11169
Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev 136:B864
Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation effects. Phys Rev 140:A1133
Grimme S, Antony J, Ehrlich S, Krieg S (2010) A consistent and accurate ab initio parametrization of density functional dispersion correction (dft-d) for the 94 elements H-Pu. J Chem Phys 132:154104
Grimme S, Ehrlich S, Goerigk L (2011) Effect of the damping function in dispersion corrected density functional theory. J Comput Chem 32:1456
Henkelman G, Uberuaga BP, Jónsson H (2000) A climbing image nudged elastic band method for finding saddle points and minimum energy paths. J Chem Phys 113:9901–9904
Henkelman G, Jónsson H (2000) Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points. J Chem Phys 113:9978–9985
This research was funded by the Scientific Research Program Funded by the Shaanxi Provincial Education Department (Program No.20JK0676).
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Huo, JR., Wang, J., Yang, HY. et al. Ag (111) surface for ambient electrolysis of nitrogen to ammonia. J Mol Model 27, 38 (2021). https://doi.org/10.1007/s00894-020-04628-6
- Ag (111) surface
- N2 fixation
- Nitrogen reduction reaction