First-principles investigations of proton generation in <italic>α</italic>-quartz

First-principles investigations of proton generation in α-quartz

Yue Yunliang¹, Song Yu^{2, 3}, Zuo Xu^{1, 4, †}

(color online) The reaction curve of molecular hydrogen dissociating at the puckered configuration of the positively charged oxygen vacancy. The structures of the initial, transition, and final states are illustrated in the insets.