ReaxFF Study of Surface Chemical Reactions between α-Al2O3 Substrates and H2O/H2 Gas-Phase Molecules
Yuwei Zhang,
Nadire Nayir,
Yun Kyung Shin
et al.
Abstract:We developed an Al/O/H ReaxFF force field to explore chemical reactions on α-Al 2 O 3 surfaces in H 2 O/H 2 gas-phase environments. This force field generates surface energy profiles of A-, C-, R-, and M-planes with various terminations (Al-or O-) and predicts the thermodynamic and kinetic behaviors of hydrolysis on Al-terminated α-Al 2 O 3 (0001), consistent with quantum chemical studies. Molecular dynamics (MD) simulations of H 2 O/α-Al 2 O 3 (0001) reveal that water autocatalysis plays a significant role in… Show more
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