TG experiments and DFT calculations were used to investigate the mechanism of gallium oxide nitridation to gallium nitride. The overall conversion of the gas-solid reaction can be best described by a modified integrated model that accounts for diffusion influence at high temperatures and conversions. For that model, an apparent activation energy of 154 kJ mol^-1 and a reaction order for Ga₂O₃ of n = 0.36 were estimated.

NH₃ favorably adsorbed on Ga₂O₃ without any energy barrier in which the nitrogen is attracted towards gallium (Ga–N). The Ga₂O₃ surface was nitridated to GaN via adsorbed NH₂*, NH* and H* intermediates, obtained through NH₃* dissociation, increasingly stabilized by the surface, preventing their early desorption, and testifying of the positive nitrogen (N) atom insertion into the crystal. The N–H bond became harder to break, increasing the dissociation reaction and activation energies. The first NH₂* dissociation to NH* was a limiting step, with a high activation energy of 2.81 eV. The second limiting step was the formation of the third H₂O molecule with an activation energy of 3.07 eV. According to the observations, the first layer of GaN was organized towards the wurtzite crystal structure.

TG实验和DFT计算用于研究氧化镓氮化为氮化镓的机理。气固反应的总转化率可以用改进的集成模型来最好地描述，该模型考虑了高温和转化率下的扩散影响。对于该模型，估计的表观活化能为154 kJ mol ^-1，Ga ₂ O ₃的反应级数为n = 0.36。

NH ₃有利地吸附在Ga ₂ O _3上，而没有任何能量垒，其中氮被吸引向镓（Ga–N）。Ga ₂ O ₃表面通过NH ₃ *离解而获得的被吸附的NH ₂ *，NH *和H *中间体被氮化成GaN ，并逐渐被表面稳定，阻止了它们的早期解吸，并证明了正氮（N）原子插入晶体。N–H键变得更难以断裂，从而增加了离解反应和活化能。第一个NH ₂*离解为NH *是一个限制性步骤，具有2.81 eV的高活化能。第二个限制步骤是形成具有3.07 eV活化能的第三个H ₂ O分子。根据观察，GaN的第一层朝向纤锌矿晶体结构组织。