The escalating issues of energy crises and environmental pollution have drawn increasing attention for photocatalysis as a green and sustainable solution. In this context, the emergence of MXene materials has injected new vitality into the field of photocatalysis. These materials are garnering significant interest due to their rich surface functional groups, interlayer interactions, and tunable interlayer spacing. Hence, this review provides an overview of the role of MXene materials in photocatalytic technology, using various theoretical simulations analysis methods on these MXene materials and the various applications involved in photoreduction of CO2 to the valuable products, photocatalytic H2 evolution from water splitting, photodegradation of organic contaminants, and so forth. Furthermore, the current challenges and potential directions are discussed for perfecting the photocatalysis application of MXene materials. It is sincerely hoped that this review will stimulate more research attention to meet the needs of practical applications in the future.