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- Chen, De, et al. Show all 7 Authors
- Fuel processing technology 2013 v.108 pp. 112-117
- activation energy; adsorption; ammonia; catalysts; dehydrogenation; desorption; nickel; particle size
- ... Ni catalysts are widely used to catalyze ammonia decomposition. In this study, first-principles calculations are performed to investigate the preferred adsorption sites and the adsorption energies of NHₓ (x=0–3) and H, and the transition states, activation energies and rate constants of NH₃ stepwise dehydrogenation and associative desorption of N on the stepped Ni(211) and the close-packed Ni(111) ...