Comparison of competition between TÂ =Â O and T-OH groups in vanadium, niobium, tantalum BEA zeolite and SOD based zeolites

► This theoretical study follows our previous studies (experimental and theoretical) on group V doped zeolites. ► Due to computation limitations we used in the past a small zeolite cage model (SOD) to represent the zeolite framework. ► In this study we were able to perform calculations on a model representing a large real zeolite framework (BEA). ► This comparison was asked by several reviewers of our works and we are pleased now to be able to answer their request. ► This study strengthens and confirms our previous results on the small sodalite model.