Humanity has experienced the impact of an unsustainable economic model at all levels. This topic has crystallized in different summits and conferences during the 20th century. As a result of this concern, the concept of sustainable development (SD) emerged. However, it has received much criticism for being highly anthropocentric and compartmentalized, and lacking conceptual coherence or interconnectedness among all the aspects involved. The introduction of the Millennium Development Goals (MDGs) in 2000 and the recent Sustainable Development Goals (SDGs) in 2015 heralded a new era. They represent a blueprint to achieve a better and more sustainable future for all, in which all stakeholders need to be involved. At this point, higher education institutions (HEIs) have a central role to play and sustainability has emerged as a policy priority for science. The objective of this study is to investigate the patterns of sustainability research, including the flow of scientific activity, as well as the collaboration or impact that such research generates. This doctoral study explores how can sustainability can be delineated from a bibliometric approach, leading to a new approach of “sustainability science”. The scientific production of articles was identified and analysed for the period 2008–2017 using the Web of Science (WoS). Moreover, this research study explores HEIs and their role in fostering sustainability, by assessing their research and the implementation of sustainability practices in Spanish HEIs. As well, it presents a delineation of the Sustainable Development Goals (SDGs) and proposes a methodology for classifying the output on each SDG. This analysis is done through unidimensional and multidimensional bibliometric indicators. These indicators have been divided and analysed in different levels of aggregation, from the most general to the most specific, starting with general research features and progressing to country, institutional, and thematic levels, among others. The results indicate a growing interest in sustainability research and a strong influence on the environmental pillar. Moreover, some countries with the highest scientific output are not as specialized in terms of topics as others with a lower output. Regarding institutions, the results obtained indicate that HEIs made an important research contribution to SD and are the ones that produce a higher number of documents. It was found that institutions tend to collaborate with other institutions that are close. By analysing sustainability practices in Spanish HEIs, it was found that there are more associations between variables such as having a sustainability plan and having a green office. However, this study clearly demonstrates that although SD is recognized as being very important to HEIs and society, it is not yet embedded in the whole system’s strategies, activities, and policies. In conclusion, this research study reveals that it is essential to identify sustainability strategies and introduce SD in all activities in the HEI environment. Finally, this thesis contributes to the literature on sustainable HEIs, as well as to how higher education for SD is understood and can be improved, especially in the Spanish higher education system. Moreover, this contributes to bibliometric study by offering two delineation approach to sustainability science and sustainable development goals as well as methodologies for classifying scientific output. This denotes the importante of bibliometric studies for the study and characterization of scientific output in a transdisciplinary field that can be extrapolated to other fields of study.